(2S)-2-[[2-(2,5-dimethylphenyl)acetyl]amino]propanoic acid

C13H17NO3 — CID 62538173

IUPAC(2S)-2-[[2-(2,5-dimethylphenyl)acetyl]amino]propanoic acid
SMILESCc1ccc(C)c(CC(=O)N[C@@H](C)C(=O)O)c1
InChIInChI=1S/C13H17NO3/c1-8-4-5-9(2)11(6-8)7-12(15)14-10(3)13(16)17/h4-6,10H,7H2,1-3H3,(H,14,15)(H,16,17)/t10-/m0/s1
InChIKeyGVORIUDTVCOZOY-JTQLQIEISA-N
MW235.28 g/mol
LogP1.44
Rot. Bonds4

About (2S)-2-[[2-(2,5-dimethylphenyl)acetyl]amino]propanoic acid

(2S)-2-[[2-(2,5-dimethylphenyl)acetyl]amino]propanoic acid (PubChem CID 62538173) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (2S)-2-[[2-(2,5-dimethylphenyl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2,5-dimethylphenyl)acetyl]amino]propanoic acid
PubChem CID62538173
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(2S)-2-[[2-(2,5-dimethylphenyl)acetyl]amino]propanoic acid
SMILESCc1ccc(C)c(CC(=O)N[C@@H](C)C(=O)O)c1
InChIInChI=1S/C13H17NO3/c1-8-4-5-9(2)11(6-8)7-12(15)14-10(3)13(16)17/h4-6,10H,7H2,1-3H3,(H,14,15)(H,16,17)/t10-/m0/s1
InChIKeyGVORIUDTVCOZOY-JTQLQIEISA-N
XLogP1.44
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 2-[[2-(2,5-dimethylphenyl)acetyl]amino]propanoate
CID 62538862
(2S)-2-[[2-(2,5-dimethylphenyl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 62538832
2-(2,5-dimethylphenyl)-N-(1-phenylethyl)acetamide
CID 43905087
2-(2,5-dimethylphenyl)-N-[(2R)-1-hydroxybutan-2-yl]acetamide
CID 103920089
5-[[2-(2,5-dimethylphenyl)acetyl]amino]hexanoic acid
CID 82854155
2-[[2-(3-methylphenyl)acetyl]amino]propanoic acid
CID 62390110
(2R)-5-amino-2-[[2-(2,5-dimethylphenyl)acetyl]amino]-5-oxopentanoic acid
CID 107829986
2-[[2-(2,5-dimethylphenyl)acetyl]amino]-4-methoxybutanoic acid
CID 62539659
2-(2,5-dimethylphenyl)-N-pent-4-yn-2-ylacetamide
CID 115662051
N-(1-chloro-4-methylpentan-3-yl)-2-(2,5-dimethylphenyl)acetamide
CID 106354683
2-(2,5-dimethylphenyl)-N-[1-(4-methylphenoxy)propan-2-yl]acetamide
CID 132650444
2-(2,5-dimethylphenyl)-N-[1-(4-methylphenyl)propyl]acetamide
CID 43885999

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2,5-dimethylphenyl)acetyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-(2,5-dimethylphenyl)acetyl]amino]propanoic acid (CID 62538173) is (2S)-2-[[2-(2,5-dimethylphenyl)acetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(2,5-dimethylphenyl)acetyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(2,5-dimethylphenyl)acetyl]amino]propanoic acid is Cc1ccc(C)c(CC(=O)N[C@@H](C)C(=O)O)c1.
What is the InChIKey of (2S)-2-[[2-(2,5-dimethylphenyl)acetyl]amino]propanoic acid?
The InChIKey is GVORIUDTVCOZOY-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17NO3/c1-8-4-5-9(2)11(6-8)7-12(15)14-10(3)13(16)17/h4-6,10H,7H2,1-3H3,(H,14,15)(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-2-[[2-(2,5-dimethylphenyl)acetyl]amino]propanoic acid?
(2S)-2-[[2-(2,5-dimethylphenyl)acetyl]amino]propanoic acid has a molecular weight of 235.28 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2,5-dimethylphenyl)acetyl]amino]propanoic acid is sourced from PubChem (CID 62538173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).