Home > Compound List > Compound details
164256051 molecular structure
click picture or here to close

(2S)-3-methyl-2-{[(6-methylheptan-2-yl)carbamoyl]amino}pentanoic acid

ChemBase ID: 200141
Molecular Formular: C15H30N2O3
Molecular Mass: 286.4103
Monoisotopic Mass: 286.22564283
SMILES and InChIs

SMILES:
C(=O)(N[C@H](C(=O)O)C(CC)C)NC(CCCC(C)C)C
Canonical SMILES:
CCC([C@@H](C(=O)O)NC(=O)NC(CCCC(C)C)C)C
InChI:
InChI=1S/C15H30N2O3/c1-6-11(4)13(14(18)19)17-15(20)16-12(5)9-7-8-10(2)3/h10-13H,6-9H2,1-5H3,(H,18,19)(H2,16,17,20)/t11?,12?,13-/m0/s1
InChIKey:
SURRVFZMBMYYSO-BPCQOVAHSA-N

Cite this record

CBID:200141 http://www.chembase.cn/molecule-200141.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-3-methyl-2-{[(6-methylheptan-2-yl)carbamoyl]amino}pentanoic acid
IUPAC Traditional name
(2S)-3-methyl-2-{[(6-methylheptan-2-yl)carbamoyl]amino}pentanoic acid
PubChem SID
164256051
PubChem CID
16399571

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16399571 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.24929  H Acceptors
H Donor LogD (pH = 5.5) 2.1068056 
LogD (pH = 7.4) 0.3796377  Log P 3.3789601 
Molar Refractivity 79.1541 cm3 Polarizability 31.225681 Å3
Polar Surface Area 78.43 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds 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