(3S)-3-[[(4-cyanobenzoyl)amino]methyl]-5-methylhexanoic acid

C16H20N2O3 — CID 65492868

IUPAC(3S)-3-[[(4-cyanobenzoyl)amino]methyl]-5-methylhexanoic acid
SMILESCC(C)C[C@H](CNC(=O)c1ccc(C#N)cc1)CC(=O)O
InChIInChI=1S/C16H20N2O3/c1-11(2)7-13(8-15(19)20)10-18-16(21)14-5-3-12(9-17)4-6-14/h3-6,11,13H,7-8,10H2,1-2H3,(H,18,21)(H,19,20)/t13-/m0/s1
InChIKeyXYOCCEZNFCFTLQ-ZDUSSCGKSA-N
MW288.35 g/mol
LogP2.43
Rot. Bonds7

About (3S)-3-[[(4-cyanobenzoyl)amino]methyl]-5-methylhexanoic acid

(3S)-3-[[(4-cyanobenzoyl)amino]methyl]-5-methylhexanoic acid (PubChem CID 65492868) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is (3S)-3-[[(4-cyanobenzoyl)amino]methyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(4-cyanobenzoyl)amino]methyl]-5-methylhexanoic acid
PubChem CID65492868
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name(3S)-3-[[(4-cyanobenzoyl)amino]methyl]-5-methylhexanoic acid
SMILESCC(C)C[C@H](CNC(=O)c1ccc(C#N)cc1)CC(=O)O
InChIInChI=1S/C16H20N2O3/c1-11(2)7-13(8-15(19)20)10-18-16(21)14-5-3-12(9-17)4-6-14/h3-6,11,13H,7-8,10H2,1-2H3,(H,18,21)(H,19,20)/t13-/m0/s1
InChIKeyXYOCCEZNFCFTLQ-ZDUSSCGKSA-N
XLogP2.43
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(4-aminobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65493934
(3S)-3-[[(3,4-dimethylbenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65494092
(3S)-3-[[(3,4-difluorobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65492448
N-(2-aminopropyl)-4-cyanobenzamide
CID 63732512
3-[[(4-amino-3-fluorobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65493525
3-[[(3-chlorobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65494736
N-[(2S)-2-amino-3-methylbutyl]-4-cyanobenzamide;hydrochloride
CID 69484483
(3S)-3-[[(2,6-dihydroxybenzoyl)amino]methyl]-5-methylhexanoic acid
CID 107688084
4-cyano-N-(2-pyrrolidin-1-ylpropyl)benzamide
CID 47026894
3-[[(2-chlorobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65492460
5-methyl-3-[[(1-methylpyrazole-4-carbonyl)amino]methyl]hexanoic acid
CID 65492256
(3S)-3-[[[2-(aminomethyl)pyridine-4-carbonyl]amino]methyl]-5-methylhexanoic acid
CID 114326702

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(4-cyanobenzoyl)amino]methyl]-5-methylhexanoic acid?
The IUPAC name of (3S)-3-[[(4-cyanobenzoyl)amino]methyl]-5-methylhexanoic acid (CID 65492868) is (3S)-3-[[(4-cyanobenzoyl)amino]methyl]-5-methylhexanoic acid.
What is the SMILES notation for (3S)-3-[[(4-cyanobenzoyl)amino]methyl]-5-methylhexanoic acid?
The canonical SMILES for (3S)-3-[[(4-cyanobenzoyl)amino]methyl]-5-methylhexanoic acid is CC(C)C[C@H](CNC(=O)c1ccc(C#N)cc1)CC(=O)O.
What is the InChIKey of (3S)-3-[[(4-cyanobenzoyl)amino]methyl]-5-methylhexanoic acid?
The InChIKey is XYOCCEZNFCFTLQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-11(2)7-13(8-15(19)20)10-18-16(21)14-5-3-12(9-17)4-6-14/h3-6,11,13H,7-8,10H2,1-2H3,(H,18,21)(H,19,20)/t13-/m0/s1.
What are the key properties of (3S)-3-[[(4-cyanobenzoyl)amino]methyl]-5-methylhexanoic acid?
(3S)-3-[[(4-cyanobenzoyl)amino]methyl]-5-methylhexanoic acid has a molecular weight of 288.35 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(4-cyanobenzoyl)amino]methyl]-5-methylhexanoic acid is sourced from PubChem (CID 65492868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).