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

C17H25NO3 — CID 65494092

IUPAC(3S)-3-[[(3,4-dimethylbenzoyl)amino]methyl]-5-methylhexanoic acid
SMILESCc1ccc(C(=O)NC[C@H](CC(=O)O)CC(C)C)cc1C
InChIInChI=1S/C17H25NO3/c1-11(2)7-14(9-16(19)20)10-18-17(21)15-6-5-12(3)13(4)8-15/h5-6,8,11,14H,7,9-10H2,1-4H3,(H,18,21)(H,19,20)/t14-/m0/s1
InChIKeyGZGFXZAQKNPYEI-AWEZNQCLSA-N
MW291.39 g/mol
LogP3.17
Rot. Bonds7

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

(3S)-3-[[(3,4-dimethylbenzoyl)amino]methyl]-5-methylhexanoic acid (PubChem CID 65494092) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is (3S)-3-[[(3,4-dimethylbenzoyl)amino]methyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(3,4-dimethylbenzoyl)amino]methyl]-5-methylhexanoic acid
PubChem CID65494092
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name(3S)-3-[[(3,4-dimethylbenzoyl)amino]methyl]-5-methylhexanoic acid
SMILESCc1ccc(C(=O)NC[C@H](CC(=O)O)CC(C)C)cc1C
InChIInChI=1S/C17H25NO3/c1-11(2)7-14(9-16(19)20)10-18-17(21)15-6-5-12(3)13(4)8-15/h5-6,8,11,14H,7,9-10H2,1-4H3,(H,18,21)(H,19,20)/t14-/m0/s1
InChIKeyGZGFXZAQKNPYEI-AWEZNQCLSA-N
XLogP3.17
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3S)-3-[[(3,4-dimethylbenzoyl)amino]methyl]-5-methylhexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-[[(3,4-difluorobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65492448
3-[[(4-aminobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65493934
3-[[(4-amino-3-fluorobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65493525
3-[[(3-chlorobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65494736
(3S)-3-[[(4-cyanobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65492868
(3S)-3-[[[2-(aminomethyl)pyridine-4-carbonyl]amino]methyl]-5-methylhexanoic acid
CID 114326702
3-[[(3-methoxy-4-methylbenzoyl)amino]methyl]pentanoic acid
CID 81064154
3-[(3,4-dimethylbenzoyl)amino]butanoic acid
CID 18370046
(3S)-3-[[(2,6-dihydroxybenzoyl)amino]methyl]-5-methylhexanoic acid
CID 107688084
2-[[[2-[(3,4-dimethylbenzoyl)amino]acetyl]amino]methyl]-4-methylpentanoic acid
CID 120528480
5-methyl-3-[[[2-(4-methylphenyl)acetyl]amino]methyl]hexanoic acid
CID 65492664
4-[(4-hydroxy-3-methylbenzoyl)amino]-3-methylbutanoic acid
CID 107675055

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(3,4-dimethylbenzoyl)amino]methyl]-5-methylhexanoic acid?
The IUPAC name of (3S)-3-[[(3,4-dimethylbenzoyl)amino]methyl]-5-methylhexanoic acid (CID 65494092) is (3S)-3-[[(3,4-dimethylbenzoyl)amino]methyl]-5-methylhexanoic acid.
What is the SMILES notation for (3S)-3-[[(3,4-dimethylbenzoyl)amino]methyl]-5-methylhexanoic acid?
The canonical SMILES for (3S)-3-[[(3,4-dimethylbenzoyl)amino]methyl]-5-methylhexanoic acid is Cc1ccc(C(=O)NC[C@H](CC(=O)O)CC(C)C)cc1C.
What is the InChIKey of (3S)-3-[[(3,4-dimethylbenzoyl)amino]methyl]-5-methylhexanoic acid?
The InChIKey is GZGFXZAQKNPYEI-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25NO3/c1-11(2)7-14(9-16(19)20)10-18-17(21)15-6-5-12(3)13(4)8-15/h5-6,8,11,14H,7,9-10H2,1-4H3,(H,18,21)(H,19,20)/t14-/m0/s1.
What are the key properties of (3S)-3-[[(3,4-dimethylbenzoyl)amino]methyl]-5-methylhexanoic acid?
(3S)-3-[[(3,4-dimethylbenzoyl)amino]methyl]-5-methylhexanoic acid has a molecular weight of 291.39 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(3,4-dimethylbenzoyl)amino]methyl]-5-methylhexanoic acid is sourced from PubChem (CID 65494092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).