(2R)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid

C13H14ClNO4 — CID 114005004

IUPAC(2R)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid
SMILESO=C(/C=C/c1ccc(Cl)cc1)N[C@H](CCO)C(=O)O
InChIInChI=1S/C13H14ClNO4/c14-10-4-1-9(2-5-10)3-6-12(17)15-11(7-8-16)13(18)19/h1-6,11,16H,7-8H2,(H,15,17)(H,18,19)/b6-3+/t11-/m1/s1
InChIKeyHFPKSMFIHRSBIK-ZXCPCRMDSA-N
MW283.71 g/mol
LogP1.30
Rot. Bonds6

About (2R)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid

(2R)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid (PubChem CID 114005004) has the molecular formula C13H14ClNO4 and a molecular weight of 283.71 g/mol. Its IUPAC name is (2R)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid
PubChem CID114005004
Molecular FormulaC13H14ClNO4
Molecular Weight283.71 g/mol
Exact Mass283.06
IUPAC Name(2R)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid
SMILESO=C(/C=C/c1ccc(Cl)cc1)N[C@H](CCO)C(=O)O
InChIInChI=1S/C13H14ClNO4/c14-10-4-1-9(2-5-10)3-6-12(17)15-11(7-8-16)13(18)19/h1-6,11,16H,7-8H2,(H,15,17)(H,18,19)/b6-3+/t11-/m1/s1
InChIKeyHFPKSMFIHRSBIK-ZXCPCRMDSA-N
XLogP1.30
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 51.30
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-hydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butanoic acid
CID 114004855
(2S)-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid
CID 107822045
2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-methoxypropanoic acid
CID 81080270
2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid
CID 19176841
(2S)-2-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid
CID 107822334
(2S)-4-hydroxy-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butanoic acid
CID 114004802
(2R)-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]pentanoic acid
CID 107562981
(2S)-6-amino-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]hexanoic acid
CID 69482345
2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-4-methoxybutanoic acid
CID 76944120
(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid
CID 107563876
2-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630849
(2S)-2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]pentanedioic acid
CID 115343564

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid?
The IUPAC name of (2R)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid (CID 114005004) is (2R)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2R)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid?
The canonical SMILES for (2R)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid is O=C(/C=C/c1ccc(Cl)cc1)N[C@H](CCO)C(=O)O.
What is the InChIKey of (2R)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid?
The InChIKey is HFPKSMFIHRSBIK-ZXCPCRMDSA-N. The full InChI is InChI=1S/C13H14ClNO4/c14-10-4-1-9(2-5-10)3-6-12(17)15-11(7-8-16)13(18)19/h1-6,11,16H,7-8H2,(H,15,17)(H,18,19)/b6-3+/t11-/m1/s1.
What are the key properties of (2R)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid?
(2R)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid has a molecular weight of 283.71 g/mol, XLogP of 1.30, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 114005004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).