(2S)-3-methyl-2-[4-(2-methylphenoxy)butanoylamino]butanoic acid

C16H23NO4 — CID 61137299

IUPAC(2S)-3-methyl-2-[4-(2-methylphenoxy)butanoylamino]butanoic acid
SMILESCc1ccccc1OCCCC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C16H23NO4/c1-11(2)15(16(19)20)17-14(18)9-6-10-21-13-8-5-4-7-12(13)3/h4-5,7-8,11,15H,6,9-10H2,1-3H3,(H,17,18)(H,19,20)/t15-/m0/s1
InChIKeyPLGJDFZJPJSUMN-HNNXBMFYSA-N
MW293.36 g/mol
LogP2.38
Rot. Bonds8

About (2S)-3-methyl-2-[4-(2-methylphenoxy)butanoylamino]butanoic acid

(2S)-3-methyl-2-[4-(2-methylphenoxy)butanoylamino]butanoic acid (PubChem CID 61137299) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is (2S)-3-methyl-2-[4-(2-methylphenoxy)butanoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[4-(2-methylphenoxy)butanoylamino]butanoic acid
PubChem CID61137299
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name(2S)-3-methyl-2-[4-(2-methylphenoxy)butanoylamino]butanoic acid
SMILESCc1ccccc1OCCCC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C16H23NO4/c1-11(2)15(16(19)20)17-14(18)9-6-10-21-13-8-5-4-7-12(13)3/h4-5,7-8,11,15H,6,9-10H2,1-3H3,(H,17,18)(H,19,20)/t15-/m0/s1
InChIKeyPLGJDFZJPJSUMN-HNNXBMFYSA-N
XLogP2.38
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[5-(2,5-dimethylphenoxy)pentanoylamino]-3-methylbutanoic acid
CID 119359679
(2R)-2-[3-(2-methoxyphenoxy)propanoylamino]-3-methylbutanoic acid
CID 92923984
(2R)-2-[4-(2-methylphenoxy)butanoylamino]pentanoic acid
CID 107563152
2-[3-(2-chlorophenoxy)propanoylamino]-3-methylbutanoic acid
CID 43353996
ethyl 2-[4-(2-methylphenoxy)butanoylamino]propanoate
CID 61343880
(2S)-2-[3-(2,6-dimethylphenoxy)propanoylamino]-3-methylbutanoic acid
CID 61136603
3-[3-(2-methylphenoxy)propanoylamino]butanoic acid
CID 43240704
(2R)-3-methyl-2-[3-(2-methylphenyl)propanoylamino]butanoic acid
CID 79011047
4-methyl-2-[[4-(2-methylphenoxy)butanoylamino]methyl]pentanoic acid
CID 119253595
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-(2-methylphenoxy)butanamide
CID 103798851
(2S)-2-hydroxy-4-[4-(2-methylphenoxy)butanoylamino]butanoic acid
CID 107834348
N-[(2R)-1-hydroxypropan-2-yl]-3-(2-methylphenoxy)propanamide
CID 79027770

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[4-(2-methylphenoxy)butanoylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[4-(2-methylphenoxy)butanoylamino]butanoic acid (CID 61137299) is (2S)-3-methyl-2-[4-(2-methylphenoxy)butanoylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[4-(2-methylphenoxy)butanoylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[4-(2-methylphenoxy)butanoylamino]butanoic acid is Cc1ccccc1OCCCC(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-3-methyl-2-[4-(2-methylphenoxy)butanoylamino]butanoic acid?
The InChIKey is PLGJDFZJPJSUMN-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-11(2)15(16(19)20)17-14(18)9-6-10-21-13-8-5-4-7-12(13)3/h4-5,7-8,11,15H,6,9-10H2,1-3H3,(H,17,18)(H,19,20)/t15-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[4-(2-methylphenoxy)butanoylamino]butanoic acid?
(2S)-3-methyl-2-[4-(2-methylphenoxy)butanoylamino]butanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[4-(2-methylphenoxy)butanoylamino]butanoic acid is sourced from PubChem (CID 61137299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).