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

C13H15NO5 — CID 114004855

IUPAC(2S)-4-hydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butanoic acid
SMILESO=C(/C=C/c1ccc(O)cc1)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C13H15NO5/c15-8-7-11(13(18)19)14-12(17)6-3-9-1-4-10(16)5-2-9/h1-6,11,15-16H,7-8H2,(H,14,17)(H,18,19)/b6-3+/t11-/m0/s1
InChIKeyKVMZCRORGLXBOC-GQOHGMTASA-N
MW265.26 g/mol
LogP0.36
Rot. Bonds6

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

(2S)-4-hydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butanoic acid (PubChem CID 114004855) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butanoic acid
PubChem CID114004855
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name(2S)-4-hydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butanoic acid
SMILESO=C(/C=C/c1ccc(O)cc1)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C13H15NO5/c15-8-7-11(13(18)19)14-12(17)6-3-9-1-4-10(16)5-2-9/h1-6,11,15-16H,7-8H2,(H,14,17)(H,18,19)/b6-3+/t11-/m0/s1
InChIKeyKVMZCRORGLXBOC-GQOHGMTASA-N
XLogP0.36
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 50.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid
CID 114005004
(2S)-6-amino-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]hexanoic acid
CID 69482345
2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 43170142
(2S)-4-hydroxy-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butanoic acid
CID 114004802
(2S)-2-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid
CID 107822334
(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid
CID 107563876
(2S)-2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]pentanedioic acid
CID 115343564
2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoylamino]-4-hydroxybutanoic acid
CID 61242573
(2R)-2-[[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]amino]-4-hydroxybutanoic acid
CID 107822740
1-[(3S)-3-carboxy-3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propyl]-2H-pyridine-3-carboxylic acid
CID 163128753
4-hydroxy-2-[(4-hydroxybenzoyl)amino]butanoic acid
CID 61243635
(2R)-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]pentanoic acid
CID 107562981

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butanoic acid?
The IUPAC name of (2S)-4-hydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butanoic acid (CID 114004855) is (2S)-4-hydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-4-hydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butanoic acid?
The canonical SMILES for (2S)-4-hydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butanoic acid is O=C(/C=C/c1ccc(O)cc1)N[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-4-hydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butanoic acid?
The InChIKey is KVMZCRORGLXBOC-GQOHGMTASA-N. The full InChI is InChI=1S/C13H15NO5/c15-8-7-11(13(18)19)14-12(17)6-3-9-1-4-10(16)5-2-9/h1-6,11,15-16H,7-8H2,(H,14,17)(H,18,19)/b6-3+/t11-/m0/s1.
What are the key properties of (2S)-4-hydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butanoic acid?
(2S)-4-hydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butanoic acid has a molecular weight of 265.26 g/mol, XLogP of 0.36, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 114004855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).