(2S)-2-hydroxy-3-(4-phenylbutanoylamino)propanoic acid

C13H17NO4 — CID 114006473

IUPAC(2S)-2-hydroxy-3-(4-phenylbutanoylamino)propanoic acid
SMILESO=C(CCCc1ccccc1)NC[C@H](O)C(=O)O
InChIInChI=1S/C13H17NO4/c15-11(13(17)18)9-14-12(16)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11,15H,4,7-9H2,(H,14,16)(H,17,18)/t11-/m0/s1
InChIKeyRPOZHNNDGWWXLH-NSHDSACASA-N
MW251.28 g/mol
LogP0.57
Rot. Bonds7

About (2S)-2-hydroxy-3-(4-phenylbutanoylamino)propanoic acid

(2S)-2-hydroxy-3-(4-phenylbutanoylamino)propanoic acid (PubChem CID 114006473) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-(4-phenylbutanoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-(4-phenylbutanoylamino)propanoic acid
PubChem CID114006473
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name(2S)-2-hydroxy-3-(4-phenylbutanoylamino)propanoic acid
SMILESO=C(CCCc1ccccc1)NC[C@H](O)C(=O)O
InChIInChI=1S/C13H17NO4/c15-11(13(17)18)9-14-12(16)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11,15H,4,7-9H2,(H,14,16)(H,17,18)/t11-/m0/s1
InChIKeyRPOZHNNDGWWXLH-NSHDSACASA-N
XLogP0.57
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,3-dihydroxypropyl)-4-phenylbutanamide
CID 66177076
2-phenyl-3-(4-phenylbutanoylamino)propanoic acid
CID 119254757
N-(3-hydroxy-2-methylpropyl)-4-phenylbutanamide
CID 65037096
(2S)-2-hydroxy-3-(4-thiophen-2-ylbutanoylamino)propanoic acid
CID 107832922
N-(2-methylpropyl)-5-phenylpentanamide
CID 110297876
(2S)-3-[[2-(4-butylphenyl)acetyl]amino]-2-hydroxypropanoic acid
CID 107832968
2-hydroxy-3-[3-(3-methylphenyl)propanoylamino]propanoic acid
CID 66165783
(2S)-2-hydroxy-3-[3-(3-methylphenyl)propanoylamino]propanoic acid
CID 114006419
(2S)-3-[4-(furan-2-carbonylamino)butanoylamino]-2-hydroxypropanoic acid
CID 107833216
(2S)-3-[3-(2-aminophenyl)propanoylamino]-2-hydroxypropanoic acid
CID 107835782
N-(2-chloro-4,4-dimethylpentyl)-4-phenylbutanamide
CID 107156998
4-phenyl-N-(2-phenylethyl)butanamide;propane
CID 143447835

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-(4-phenylbutanoylamino)propanoic acid?
The IUPAC name of (2S)-2-hydroxy-3-(4-phenylbutanoylamino)propanoic acid (CID 114006473) is (2S)-2-hydroxy-3-(4-phenylbutanoylamino)propanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-3-(4-phenylbutanoylamino)propanoic acid?
The canonical SMILES for (2S)-2-hydroxy-3-(4-phenylbutanoylamino)propanoic acid is O=C(CCCc1ccccc1)NC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-2-hydroxy-3-(4-phenylbutanoylamino)propanoic acid?
The InChIKey is RPOZHNNDGWWXLH-NSHDSACASA-N. The full InChI is InChI=1S/C13H17NO4/c15-11(13(17)18)9-14-12(16)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11,15H,4,7-9H2,(H,14,16)(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-(4-phenylbutanoylamino)propanoic acid?
(2S)-2-hydroxy-3-(4-phenylbutanoylamino)propanoic acid has a molecular weight of 251.28 g/mol, XLogP of 0.57, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-(4-phenylbutanoylamino)propanoic acid is sourced from PubChem (CID 114006473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).