(2S)-2-hydroxy-3-[3-(3-methylphenyl)propanoylamino]propanoic acid

C13H17NO4 — CID 114006419

IUPAC(2S)-2-hydroxy-3-[3-(3-methylphenyl)propanoylamino]propanoic acid
SMILESCc1cccc(CCC(=O)NC[C@H](O)C(=O)O)c1
InChIInChI=1S/C13H17NO4/c1-9-3-2-4-10(7-9)5-6-12(16)14-8-11(15)13(17)18/h2-4,7,11,15H,5-6,8H2,1H3,(H,14,16)(H,17,18)/t11-/m0/s1
InChIKeySSDMNHAOTXWJPZ-NSHDSACASA-N
MW251.28 g/mol
LogP0.49
Rot. Bonds6

About (2S)-2-hydroxy-3-[3-(3-methylphenyl)propanoylamino]propanoic acid

(2S)-2-hydroxy-3-[3-(3-methylphenyl)propanoylamino]propanoic acid (PubChem CID 114006419) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-[3-(3-methylphenyl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-[3-(3-methylphenyl)propanoylamino]propanoic acid
PubChem CID114006419
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name(2S)-2-hydroxy-3-[3-(3-methylphenyl)propanoylamino]propanoic acid
SMILESCc1cccc(CCC(=O)NC[C@H](O)C(=O)O)c1
InChIInChI=1S/C13H17NO4/c1-9-3-2-4-10(7-9)5-6-12(16)14-8-11(15)13(17)18/h2-4,7,11,15H,5-6,8H2,1H3,(H,14,16)(H,17,18)/t11-/m0/s1
InChIKeySSDMNHAOTXWJPZ-NSHDSACASA-N
XLogP0.49
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-hydroxy-3-[3-(3-methylphenyl)propanoylamino]propanoic acid
CID 66165783
2-hydroxy-3-[3-(3-methylphenyl)propanoylamino]propanamide
CID 114152434
N-(2-bromo-2-phenylethyl)-3-(3-methylphenyl)propanamide
CID 114308268
N-[2-(methylamino)propyl]-3-(3-methylphenyl)propanamide;hydrochloride
CID 120832068
3-(3-methylphenyl)-N-(2-methylsulfonylethyl)propanamide
CID 47327011
(2S)-2-hydroxy-3-(4-phenylbutanoylamino)propanoic acid
CID 114006473
(2S)-2-hydroxy-4-[[2-(3-methylphenyl)acetyl]amino]butanoic acid
CID 107834540
methyl 2-hydroxy-3-[[2-(3-methylphenyl)acetyl]amino]propanoate
CID 103879292
N-(4-hydroxybutyl)-3-(3-methylphenyl)propanamide
CID 106843245
N-(3-bromopropyl)-3-(3-methylphenyl)propanamide
CID 62365535
N-(3-aminobutyl)-3-(3-methylphenyl)propanamide;hydrochloride
CID 119494888
N-[(2R)-2-(4-chlorophenyl)-2-methoxyethyl]-3-(3-methylphenyl)propanamide
CID 95777310

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-[3-(3-methylphenyl)propanoylamino]propanoic acid?
The IUPAC name of (2S)-2-hydroxy-3-[3-(3-methylphenyl)propanoylamino]propanoic acid (CID 114006419) is (2S)-2-hydroxy-3-[3-(3-methylphenyl)propanoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-3-[3-(3-methylphenyl)propanoylamino]propanoic acid?
The canonical SMILES for (2S)-2-hydroxy-3-[3-(3-methylphenyl)propanoylamino]propanoic acid is Cc1cccc(CCC(=O)NC[C@H](O)C(=O)O)c1.
What is the InChIKey of (2S)-2-hydroxy-3-[3-(3-methylphenyl)propanoylamino]propanoic acid?
The InChIKey is SSDMNHAOTXWJPZ-NSHDSACASA-N. The full InChI is InChI=1S/C13H17NO4/c1-9-3-2-4-10(7-9)5-6-12(16)14-8-11(15)13(17)18/h2-4,7,11,15H,5-6,8H2,1H3,(H,14,16)(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-[3-(3-methylphenyl)propanoylamino]propanoic acid?
(2S)-2-hydroxy-3-[3-(3-methylphenyl)propanoylamino]propanoic acid has a molecular weight of 251.28 g/mol, XLogP of 0.49, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-[3-(3-methylphenyl)propanoylamino]propanoic acid is sourced from PubChem (CID 114006419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).