(2S)-2-[3-(4-ethylphenyl)propanoylamino]-3-hydroxypropanoic acid

C14H19NO4 — CID 61152444

IUPAC(2S)-2-[3-(4-ethylphenyl)propanoylamino]-3-hydroxypropanoic acid
SMILESCCc1ccc(CCC(=O)N[C@@H](CO)C(=O)O)cc1
InChIInChI=1S/C14H19NO4/c1-2-10-3-5-11(6-4-10)7-8-13(17)15-12(9-16)14(18)19/h3-6,12,16H,2,7-9H2,1H3,(H,15,17)(H,18,19)/t12-/m0/s1
InChIKeyDGSDDLDCWHQPBX-LBPRGKRZSA-N
MW265.31 g/mol
LogP0.74
Rot. Bonds7

About (2S)-2-[3-(4-ethylphenyl)propanoylamino]-3-hydroxypropanoic acid

(2S)-2-[3-(4-ethylphenyl)propanoylamino]-3-hydroxypropanoic acid (PubChem CID 61152444) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is (2S)-2-[3-(4-ethylphenyl)propanoylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(4-ethylphenyl)propanoylamino]-3-hydroxypropanoic acid
PubChem CID61152444
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name(2S)-2-[3-(4-ethylphenyl)propanoylamino]-3-hydroxypropanoic acid
SMILESCCc1ccc(CCC(=O)N[C@@H](CO)C(=O)O)cc1
InChIInChI=1S/C14H19NO4/c1-2-10-3-5-11(6-4-10)7-8-13(17)15-12(9-16)14(18)19/h3-6,12,16H,2,7-9H2,1H3,(H,15,17)(H,18,19)/t12-/m0/s1
InChIKeyDGSDDLDCWHQPBX-LBPRGKRZSA-N
XLogP0.74
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(4-ethylphenyl)butanoylamino]-3-hydroxypropanoic acid
CID 82224311
2-[3-(4-ethylphenyl)propanoylamino]-4-methylsulfanylbutanoic acid
CID 43091814
3-(4-ethylphenyl)-N-[(2R)-1-hydroxybutan-2-yl]propanamide
CID 103920079
(2S)-2-[3-(4-ethylphenyl)propanoylamino]-3,3-dimethylbutanoic acid
CID 61144373
(2R)-4-hydroxy-2-[3-(4-methylphenyl)propanoylamino]butanoic acid
CID 107823303
2-[(4-ethylphenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
CID 106900478
(2R)-2-[3-(4-fluorophenyl)propanoylamino]pentanoic acid
CID 93252359
methyl 3-hydroxy-2-(3-phenylpropanoylamino)propanoate
CID 19957018
(2S)-2-[3-(4-methylphenyl)propanoylamino]hexanoic acid
CID 107143935
(2S)-2-[3-(4-methoxyphenyl)propanoylamino]pentanoic acid
CID 107563743
(2R)-2-(3-phenylpropanoylamino)butanedioic acid
CID 59098389
2-[3-(4-fluorophenyl)propanoylamino]-4-methylpentanoic acid
CID 43092855

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(4-ethylphenyl)propanoylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[3-(4-ethylphenyl)propanoylamino]-3-hydroxypropanoic acid (CID 61152444) is (2S)-2-[3-(4-ethylphenyl)propanoylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[3-(4-ethylphenyl)propanoylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[3-(4-ethylphenyl)propanoylamino]-3-hydroxypropanoic acid is CCc1ccc(CCC(=O)N[C@@H](CO)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[3-(4-ethylphenyl)propanoylamino]-3-hydroxypropanoic acid?
The InChIKey is DGSDDLDCWHQPBX-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19NO4/c1-2-10-3-5-11(6-4-10)7-8-13(17)15-12(9-16)14(18)19/h3-6,12,16H,2,7-9H2,1H3,(H,15,17)(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-2-[3-(4-ethylphenyl)propanoylamino]-3-hydroxypropanoic acid?
(2S)-2-[3-(4-ethylphenyl)propanoylamino]-3-hydroxypropanoic acid has a molecular weight of 265.31 g/mol, XLogP of 0.74, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(4-ethylphenyl)propanoylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 61152444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).