Home > Compound List > Compound details
69242-40-6 molecular structure
click picture or here to close

(2S,3S)-2-[2-(2-aminoacetamido)acetamido]-3-methylpentanoic acid

ChemBase ID: 131076
Molecular Formular: C10H19N3O4
Molecular Mass: 245.27556
Monoisotopic Mass: 245.1375561
SMILES and InChIs

SMILES:
CC[C@H](C)[C@@H](C(=O)O)NC(=O)CNC(=O)CN
Canonical SMILES:
NCC(=O)NCC(=O)N[C@@H]([C@H](CC)C)C(=O)O
InChI:
InChI=1S/C10H19N3O4/c1-3-6(2)9(10(16)17)13-8(15)5-12-7(14)4-11/h6,9H,3-5,11H2,1-2H3,(H,12,14)(H,13,15)(H,16,17)/t6-,9-/m0/s1
InChIKey:
XMPXVJIDADUOQB-RCOVLWMOSA-N

Cite this record

CBID:131076 http://www.chembase.cn/molecule-131076.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3S)-2-[2-(2-aminoacetamido)acetamido]-3-methylpentanoic acid
IUPAC Traditional name
(2S,3S)-2-[2-(2-aminoacetamido)acetamido]-3-methylpentanoic acid
Synonyms
Gly-Gly-Ile
CAS Number
69242-40-6
MDL Number
MFCD00047934
PubChem SID
162225354
PubChem CID
7020346

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
G4384 external link Add to cart Please log in.
Data Source Data ID
PubChem 7020346 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7146199  H Acceptors
H Donor LogD (pH = 5.5) -3.7216196 
LogD (pH = 7.4) -3.8403978  Log P -3.7216494 
Molar Refractivity 59.7009 cm3 Polarizability 23.725344 Å3
Polar Surface Area 121.52 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
German water hazard class
3 expand Show data source

DETAILS

DETAILS

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