(3S)-3-amino-5-(4-methylphenyl)pentanoic acid

C12H17NO2 — CID 174696804

IUPAC(3S)-3-amino-5-(4-methylphenyl)pentanoic acid
SMILESCc1ccc(CC[C@H](N)CC(=O)O)cc1
InChIInChI=1S/C12H17NO2/c1-9-2-4-10(5-3-9)6-7-11(13)8-12(14)15/h2-5,11H,6-8,13H2,1H3,(H,14,15)/t11-/m0/s1
InChIKeyATIYHPKPGNTZKS-NSHDSACASA-N
MW207.27 g/mol
LogP1.73
Rot. Bonds5

About (3S)-3-amino-5-(4-methylphenyl)pentanoic acid

(3S)-3-amino-5-(4-methylphenyl)pentanoic acid (PubChem CID 174696804) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is (3S)-3-amino-5-(4-methylphenyl)pentanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-5-(4-methylphenyl)pentanoic acid
PubChem CID174696804
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name(3S)-3-amino-5-(4-methylphenyl)pentanoic acid
SMILESCc1ccc(CC[C@H](N)CC(=O)O)cc1
InChIInChI=1S/C12H17NO2/c1-9-2-4-10(5-3-9)6-7-11(13)8-12(14)15/h2-5,11H,6-8,13H2,1H3,(H,14,15)/t11-/m0/s1
InChIKeyATIYHPKPGNTZKS-NSHDSACASA-N
XLogP1.73
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-4-[methyl-[2-(4-methylphenyl)ethyl]amino]butanoic acid
CID 115241858
5-methylidene-1-(4-methylphenyl)heptan-3-amine
CID 105164109
4-(4-methylphenyl)-1-phenylbutan-2-amine
CID 55084075
(3S)-3-amino-6-(4-chlorophenyl)hexanoic acid
CID 58633540
3-amino-5-(4-methylphenyl)-N-(oxan-4-yl)pentanamide
CID 154335641
1-amino-3-(4-methylphenyl)propane-1-sulfonic acid
CID 175464226
3-[[2-(4-methylphenyl)acetyl]amino]-5-phenylpentanoic acid
CID 67359751
5-(4-methylphenyl)-3-(1H-pyrrol-2-yl)pentanoic acid
CID 112519040
1-(4-methylphenyl)decan-3-amine
CID 105125085
(2R)-2-amino-7-(4-methylphenyl)heptanoic acid
CID 155670069
2-[2-(4-methylphenyl)ethyl]pent-4-ynoic acid
CID 82363331
5-[(2-amino-2-oxoethyl)amino]-4-[3-(4-methylphenyl)propanoylamino]-5-oxopentanoic acid
CID 123811855

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-5-(4-methylphenyl)pentanoic acid?
The IUPAC name of (3S)-3-amino-5-(4-methylphenyl)pentanoic acid (CID 174696804) is (3S)-3-amino-5-(4-methylphenyl)pentanoic acid.
What is the SMILES notation for (3S)-3-amino-5-(4-methylphenyl)pentanoic acid?
The canonical SMILES for (3S)-3-amino-5-(4-methylphenyl)pentanoic acid is Cc1ccc(CC[C@H](N)CC(=O)O)cc1.
What is the InChIKey of (3S)-3-amino-5-(4-methylphenyl)pentanoic acid?
The InChIKey is ATIYHPKPGNTZKS-NSHDSACASA-N. The full InChI is InChI=1S/C12H17NO2/c1-9-2-4-10(5-3-9)6-7-11(13)8-12(14)15/h2-5,11H,6-8,13H2,1H3,(H,14,15)/t11-/m0/s1.
What are the key properties of (3S)-3-amino-5-(4-methylphenyl)pentanoic acid?
(3S)-3-amino-5-(4-methylphenyl)pentanoic acid has a molecular weight of 207.27 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-5-(4-methylphenyl)pentanoic acid is sourced from PubChem (CID 174696804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).