Home > Compound List > Compound details
6758-40-3 molecular structure
click picture or here to close

(2S)-2-[(4-nitrophenyl)formamido]pentanedioic acid

ChemBase ID: 104421
Molecular Formular: C12H12N2O7
Molecular Mass: 296.23288
Monoisotopic Mass: 296.06445073
SMILES and InChIs

SMILES:
OC(=O)CC[C@H](NC(=O)c1ccc(cc1)[N+](=O)[O-])C(=O)O
Canonical SMILES:
OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C12H12N2O7/c15-10(16)6-5-9(12(18)19)13-11(17)7-1-3-8(4-2-7)14(20)21/h1-4,9H,5-6H2,(H,13,17)(H,15,16)(H,18,19)/t9-/m0/s1
InChIKey:
NOJZBJAFCSWMKC-VIFPVBQESA-N

Cite this record

CBID:104421 http://www.chembase.cn/molecule-104421.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-[(4-nitrophenyl)formamido]pentanedioic acid
IUPAC Traditional name
(2S)-2-[(4-nitrophenyl)formamido]pentanedioic acid
Synonyms
N-p-NITROBENZOYL-L-GLUTAMIC ACID
p-NITROBENZOYL-L-GLUTAMIC ACID
CAS Number
6758-40-3
PubChem SID
162091586
PubChem CID
2724179

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2724179 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.6509473  H Acceptors
H Donor LogD (pH = 5.5) -3.9864836 
LogD (pH = 7.4) -6.181266  Log P 0.6811432 
Molar Refractivity 68.7267 cm3 Polarizability 25.582268 Å3
Polar Surface Area 149.52 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Download expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02155862 external link
(N-(4-Nitrobenzoyl)-L-glutamic acid)
MP Biomedicals - 05214435 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle