4-[3-(3-chloro-4-methylphenyl)prop-2-enoylamino]-3-hydroxy-3-methylbutanoic acid

C15H18ClNO4 — CID 77111022

IUPAC4-[3-(3-chloro-4-methylphenyl)prop-2-enoylamino]-3-hydroxy-3-methylbutanoic acid
SMILESCc1ccc(C=CC(=O)NCC(C)(O)CC(=O)O)cc1Cl
InChIInChI=1S/C15H18ClNO4/c1-10-3-4-11(7-12(10)16)5-6-13(18)17-9-15(2,21)8-14(19)20/h3-7,21H,8-9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyYHVUKCPJDGXLFX-UHFFFAOYSA-N
MW311.76 g/mol
LogP2.00
Rot. Bonds6

About 4-[3-(3-chloro-4-methylphenyl)prop-2-enoylamino]-3-hydroxy-3-methylbutanoic acid

4-[3-(3-chloro-4-methylphenyl)prop-2-enoylamino]-3-hydroxy-3-methylbutanoic acid (PubChem CID 77111022) has the molecular formula C15H18ClNO4 and a molecular weight of 311.76 g/mol. Its IUPAC name is 4-[3-(3-chloro-4-methylphenyl)prop-2-enoylamino]-3-hydroxy-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[3-(3-chloro-4-methylphenyl)prop-2-enoylamino]-3-hydroxy-3-methylbutanoic acid
PubChem CID77111022
Molecular FormulaC15H18ClNO4
Molecular Weight311.76 g/mol
Exact Mass311.09
IUPAC Name4-[3-(3-chloro-4-methylphenyl)prop-2-enoylamino]-3-hydroxy-3-methylbutanoic acid
SMILESCc1ccc(C=CC(=O)NCC(C)(O)CC(=O)O)cc1Cl
InChIInChI=1S/C15H18ClNO4/c1-10-3-4-11(7-12(10)16)5-6-13(18)17-9-15(2,21)8-14(19)20/h3-7,21H,8-9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyYHVUKCPJDGXLFX-UHFFFAOYSA-N
XLogP2.00
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.76
LogP ≤ 52.00
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

3-[3-(3-chloro-4-methylphenyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid
CID 77114008
3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-2,2-dimethylpropanoic acid
CID 81369875
(E)-3-(3-chloro-4-methylphenyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)prop-2-enamide
CID 103712124
3-(3-chloro-4-methylphenyl)-N-ethylprop-2-enamide
CID 73014365
4-[3-(2,5-dichlorophenyl)prop-2-enoylamino]-3-hydroxy-3-methylbutanoic acid
CID 77110999
(E)-3-(3-chloro-4-methylphenyl)-N-(6-hydroxyhexyl)prop-2-enamide
CID 103919248
(E)-N-(2-amino-2-oxoethyl)-3-(3-chloro-4-methylphenyl)prop-2-enamide
CID 9296462
3-(3-chloro-4-methylphenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]prop-2-enamide
CID 111720121
4-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-3-hydroxy-3-methylbutanoic acid
CID 77111000
(E)-3-(3-chloro-4-methylphenyl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide
CID 107847320
(E)-3-(3-chloro-4-methylphenyl)-N-(2-hydroxy-3-methylbutyl)prop-2-enamide
CID 115746114
3-(3-chloro-4-methylphenyl)-N-(2,3-dihydroxypropyl)prop-2-enamide
CID 77114123

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-chloro-4-methylphenyl)prop-2-enoylamino]-3-hydroxy-3-methylbutanoic acid?
The IUPAC name of 4-[3-(3-chloro-4-methylphenyl)prop-2-enoylamino]-3-hydroxy-3-methylbutanoic acid (CID 77111022) is 4-[3-(3-chloro-4-methylphenyl)prop-2-enoylamino]-3-hydroxy-3-methylbutanoic acid.
What is the SMILES notation for 4-[3-(3-chloro-4-methylphenyl)prop-2-enoylamino]-3-hydroxy-3-methylbutanoic acid?
The canonical SMILES for 4-[3-(3-chloro-4-methylphenyl)prop-2-enoylamino]-3-hydroxy-3-methylbutanoic acid is Cc1ccc(C=CC(=O)NCC(C)(O)CC(=O)O)cc1Cl.
What is the InChIKey of 4-[3-(3-chloro-4-methylphenyl)prop-2-enoylamino]-3-hydroxy-3-methylbutanoic acid?
The InChIKey is YHVUKCPJDGXLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO4/c1-10-3-4-11(7-12(10)16)5-6-13(18)17-9-15(2,21)8-14(19)20/h3-7,21H,8-9H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 4-[3-(3-chloro-4-methylphenyl)prop-2-enoylamino]-3-hydroxy-3-methylbutanoic acid?
4-[3-(3-chloro-4-methylphenyl)prop-2-enoylamino]-3-hydroxy-3-methylbutanoic acid has a molecular weight of 311.76 g/mol, XLogP of 2.00, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-chloro-4-methylphenyl)prop-2-enoylamino]-3-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 77111022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).