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38126-73-7 molecular structure
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(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(methylcarbamoyl)sulfanyl]ethyl]carbamoyl}butanoic acid

ChemBase ID: 173459
Molecular Formular: C12H20N4O7S
Molecular Mass: 364.3748
Monoisotopic Mass: 364.10527
SMILES and InChIs

SMILES:
C(NC(=O)[C@@H](NC(=O)CC[C@H](N)C(=O)O)CSC(=O)NC)C(=O)O
Canonical SMILES:
CNC(=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI:
InChI=1S/C12H20N4O7S/c1-14-12(23)24-5-7(10(20)15-4-9(18)19)16-8(17)3-2-6(13)11(21)22/h6-7H,2-5,13H2,1H3,(H,14,23)(H,15,20)(H,16,17)(H,18,19)(H,21,22)/t6-,7-/m0/s1
InChIKey:
ROWIKVIWEBGFSY-BQBZGAKWSA-N

Cite this record

CBID:173459 http://www.chembase.cn/molecule-173459.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(methylcarbamoyl)sulfanyl]ethyl]carbamoyl}butanoic acid
IUPAC Traditional name
(2S)-2-amino-4-{[(1R)-1-(carboxymethylcarbamoyl)-2-[(methylcarbamoyl)sulfanyl]ethyl]carbamoyl}butanoic acid
Synonyms
N-[N-L-γ-Glutamyl-S-[(methylamino)carbonyl]-L-cysteinyl]glycine
S-(N-Methylcarbamoyl)glutathione
CAS Number
38126-73-7
PubChem SID
164229369
PubChem CID
115170

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC M294495 external link Add to cart
PubChem 115170 external link
Data Source Data ID Price
TRC
M294495 external link Add to cart Please log in.
Data Source Data ID
PubChem 115170 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.7481362  H Acceptors
H Donor LogD (pH = 5.5) -7.1123824 
LogD (pH = 7.4) -8.455983  Log P -5.206312 
Molar Refractivity 82.1561 cm3 Polarizability 32.470596 Å3
Polar Surface Area 187.92 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M294495 external link
A metabolite of the investigational antitumor agent N-methylformamide (NMF).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Kaplowitz, N., et al.: J. Pharmacol. Exp. Ther., 212, 240 (1980)
  • • Lundberg, I., et al.: Toxicology, 22, 1 (1980)
  • • Gescher, A., et al.: Br. J. Cancer, 45, 843 (1980)
  • • Pearson, P., et al.: Biochem. Pharmacol., 36, 381 (1980)
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PATENTS

PATENTS

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INTERNET

INTERNET

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