5-methyl-3-[[[2-(4-methylphenyl)acetyl]amino]methyl]hexanoic acid

C17H25NO3 — CID 65492664

IUPAC5-methyl-3-[[[2-(4-methylphenyl)acetyl]amino]methyl]hexanoic acid
SMILESCc1ccc(CC(=O)NCC(CC(=O)O)CC(C)C)cc1
InChIInChI=1S/C17H25NO3/c1-12(2)8-15(10-17(20)21)11-18-16(19)9-14-6-4-13(3)5-7-14/h4-7,12,15H,8-11H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyZBCRXTRQPWIDAT-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.79
Rot. Bonds8

About 5-methyl-3-[[[2-(4-methylphenyl)acetyl]amino]methyl]hexanoic acid

5-methyl-3-[[[2-(4-methylphenyl)acetyl]amino]methyl]hexanoic acid (PubChem CID 65492664) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 5-methyl-3-[[[2-(4-methylphenyl)acetyl]amino]methyl]hexanoic acid.

Molecular Properties

Compound Name5-methyl-3-[[[2-(4-methylphenyl)acetyl]amino]methyl]hexanoic acid
PubChem CID65492664
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name5-methyl-3-[[[2-(4-methylphenyl)acetyl]amino]methyl]hexanoic acid
SMILESCc1ccc(CC(=O)NCC(CC(=O)O)CC(C)C)cc1
InChIInChI=1S/C17H25NO3/c1-12(2)8-15(10-17(20)21)11-18-16(19)9-14-6-4-13(3)5-7-14/h4-7,12,15H,8-11H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyZBCRXTRQPWIDAT-UHFFFAOYSA-N
XLogP2.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-hydroxypropyl)-2-(4-methylphenyl)acetamide
CID 43418404
N-[(2R)-2-hydroxypropyl]-2-(4-methylphenyl)acetamide
CID 83032531
3-[[(5-chlorofuran-2-carbonyl)amino]methyl]-5-methylhexanoic acid
CID 65493090
5-methyl-3-[(2-methylpropanoylamino)methyl]hexanoic acid
CID 65492879
(3S)-3-[[(2,6-dihydroxybenzoyl)amino]methyl]-5-methylhexanoic acid
CID 107688084
(3S)-3-[[(3,4-dimethylbenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65494092
3-[[(4-aminobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65493934
5-methyl-3-[[(2-methylfuran-3-carbonyl)amino]methyl]hexanoic acid
CID 65494748
(3S)-3-[[(1,5-dimethylpyrrole-2-carbonyl)amino]methyl]-5-methylhexanoic acid
CID 65494915
(3S)-3-[(3-aminopropanoylamino)methyl]-5-methylhexanoic acid
CID 65493919
N-(3-chloro-2-methylpropyl)-2-(4-methylphenyl)acetamide
CID 114302763
3-[[(2-chlorobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65492460

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[[[2-(4-methylphenyl)acetyl]amino]methyl]hexanoic acid?
The IUPAC name of 5-methyl-3-[[[2-(4-methylphenyl)acetyl]amino]methyl]hexanoic acid (CID 65492664) is 5-methyl-3-[[[2-(4-methylphenyl)acetyl]amino]methyl]hexanoic acid.
What is the SMILES notation for 5-methyl-3-[[[2-(4-methylphenyl)acetyl]amino]methyl]hexanoic acid?
The canonical SMILES for 5-methyl-3-[[[2-(4-methylphenyl)acetyl]amino]methyl]hexanoic acid is Cc1ccc(CC(=O)NCC(CC(=O)O)CC(C)C)cc1.
What is the InChIKey of 5-methyl-3-[[[2-(4-methylphenyl)acetyl]amino]methyl]hexanoic acid?
The InChIKey is ZBCRXTRQPWIDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-12(2)8-15(10-17(20)21)11-18-16(19)9-14-6-4-13(3)5-7-14/h4-7,12,15H,8-11H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 5-methyl-3-[[[2-(4-methylphenyl)acetyl]amino]methyl]hexanoic acid?
5-methyl-3-[[[2-(4-methylphenyl)acetyl]amino]methyl]hexanoic acid has a molecular weight of 291.39 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[[[2-(4-methylphenyl)acetyl]amino]methyl]hexanoic acid is sourced from PubChem (CID 65492664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).