(2S)-2-hydroxy-4-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid

C13H15NO4 — CID 107833894

IUPAC(2S)-2-hydroxy-4-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid
SMILESO=C(/C=C/c1ccccc1)NCC[C@H](O)C(=O)O
InChIInChI=1S/C13H15NO4/c15-11(13(17)18)8-9-14-12(16)7-6-10-4-2-1-3-5-10/h1-7,11,15H,8-9H2,(H,14,16)(H,17,18)/b7-6+/t11-/m0/s1
InChIKeyKKBCGMKVHHRJFA-MLRMMBSGSA-N
MW249.27 g/mol
LogP0.65
Rot. Bonds6

About (2S)-2-hydroxy-4-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid

(2S)-2-hydroxy-4-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid (PubChem CID 107833894) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-4-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid
PubChem CID107833894
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name(2S)-2-hydroxy-4-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid
SMILESO=C(/C=C/c1ccccc1)NCC[C@H](O)C(=O)O
InChIInChI=1S/C13H15NO4/c15-11(13(17)18)8-9-14-12(16)7-6-10-4-2-1-3-5-10/h1-7,11,15H,8-9H2,(H,14,16)(H,17,18)/b7-6+/t11-/m0/s1
InChIKeyKKBCGMKVHHRJFA-MLRMMBSGSA-N
XLogP0.65
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid
CID 107834475
4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid
CID 114006206
4-[[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid
CID 107831861
(2S)-2-hydroxy-3-[[(E)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 107832797
(Z)-3-phenyl-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]prop-2-enamide
CID 51351606
(E)-N-(3-hydroxy-4-methoxybutyl)-3-phenylprop-2-enamide
CID 113343565
N-[2-(methylamino)ethyl]-3-phenylprop-2-enamide
CID 76948085
(2S)-4-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid
CID 107834916
(Z)-N-[(2R)-2,3-dihydroxypropyl]-3-phenylprop-2-enamide
CID 92526146
[(E)-3-phenylprop-2-enoyl]carbamic acid
CID 140993183
N-hydroxy-6-[[(Z)-3-phenylprop-2-enoyl]amino]hexanamide
CID 87214827
N-[3-(dimethylamino)propyl]-3-phenylprop-2-enamide
CID 4166232

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid?
The IUPAC name of (2S)-2-hydroxy-4-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid (CID 107833894) is (2S)-2-hydroxy-4-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-4-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-hydroxy-4-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid is O=C(/C=C/c1ccccc1)NCC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-2-hydroxy-4-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid?
The InChIKey is KKBCGMKVHHRJFA-MLRMMBSGSA-N. The full InChI is InChI=1S/C13H15NO4/c15-11(13(17)18)8-9-14-12(16)7-6-10-4-2-1-3-5-10/h1-7,11,15H,8-9H2,(H,14,16)(H,17,18)/b7-6+/t11-/m0/s1.
What are the key properties of (2S)-2-hydroxy-4-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid?
(2S)-2-hydroxy-4-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid has a molecular weight of 249.27 g/mol, XLogP of 0.65, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-4-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 107833894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).