2-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid

C13H14ClNO4 — CID 43357562

IUPAC2-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid
SMILESCc1ccc(/C=C/C(=O)NC(CO)C(=O)O)cc1Cl
InChIInChI=1S/C13H14ClNO4/c1-8-2-3-9(6-10(8)14)4-5-12(17)15-11(7-16)13(18)19/h2-6,11,16H,7H2,1H3,(H,15,17)(H,18,19)/b5-4+
InChIKeyAJJMREWIATYWAS-SNAWJCMRSA-N
MW283.71 g/mol
LogP1.22
Rot. Bonds5

About 2-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid

2-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid (PubChem CID 43357562) has the molecular formula C13H14ClNO4 and a molecular weight of 283.71 g/mol. Its IUPAC name is 2-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid
PubChem CID43357562
Molecular FormulaC13H14ClNO4
Molecular Weight283.71 g/mol
Exact Mass283.06
IUPAC Name2-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid
SMILESCc1ccc(/C=C/C(=O)NC(CO)C(=O)O)cc1Cl
InChIInChI=1S/C13H14ClNO4/c1-8-2-3-9(6-10(8)14)4-5-12(17)15-11(7-16)13(18)19/h2-6,11,16H,7H2,1H3,(H,15,17)(H,18,19)/b5-4+
InChIKeyAJJMREWIATYWAS-SNAWJCMRSA-N
XLogP1.22
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 51.22
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

(2R)-2-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]pentanoic acid
CID 107562743
(Z)-N-[(2S)-butan-2-yl]-3-(3-chloro-4-methylphenyl)prop-2-enamide
CID 97304937
3-(3-chloro-4-methylphenyl)-N-ethylprop-2-enamide
CID 73014365
3-(3-chloro-4-methylphenyl)-N-(2,3-dihydroxypropyl)prop-2-enamide
CID 77114123
methyl 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 43407087
5-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]hexanoic acid
CID 82845513
(2S)-3-hydroxy-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoic acid
CID 61153484
(E)-3-(3-chloro-4-methylphenyl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide
CID 107847320
(2R)-2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-4-methylpentanoic acid
CID 78975801
2-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid
CID 43357778
3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-2,2-dimethylpropanoic acid
CID 81369875
(E)-3-(3-chloro-4-methylphenyl)-N-(6-hydroxyhexyl)prop-2-enamide
CID 103919248

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid (CID 43357562) is 2-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid is Cc1ccc(/C=C/C(=O)NC(CO)C(=O)O)cc1Cl.
What is the InChIKey of 2-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is AJJMREWIATYWAS-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H14ClNO4/c1-8-2-3-9(6-10(8)14)4-5-12(17)15-11(7-16)13(18)19/h2-6,11,16H,7H2,1H3,(H,15,17)(H,18,19)/b5-4+.
What are the key properties of 2-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid?
2-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 283.71 g/mol, XLogP of 1.22, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 43357562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).