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

C15H18ClNO3 — CID 81369875

IUPAC3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-2,2-dimethylpropanoic acid
SMILESCc1ccc(/C=C/C(=O)NCC(C)(C)C(=O)O)cc1Cl
InChIInChI=1S/C15H18ClNO3/c1-10-4-5-11(8-12(10)16)6-7-13(18)17-9-15(2,3)14(19)20/h4-8H,9H2,1-3H3,(H,17,18)(H,19,20)/b7-6+
InChIKeyPXCRUOSUAIWLML-VOTSOKGWSA-N
MW295.77 g/mol
LogP2.89
Rot. Bonds5

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

3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-2,2-dimethylpropanoic acid (PubChem CID 81369875) has the molecular formula C15H18ClNO3 and a molecular weight of 295.77 g/mol. Its IUPAC name is 3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-2,2-dimethylpropanoic acid
PubChem CID81369875
Molecular FormulaC15H18ClNO3
Molecular Weight295.77 g/mol
Exact Mass295.10
IUPAC Name3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-2,2-dimethylpropanoic acid
SMILESCc1ccc(/C=C/C(=O)NCC(C)(C)C(=O)O)cc1Cl
InChIInChI=1S/C15H18ClNO3/c1-10-4-5-11(8-12(10)16)6-7-13(18)17-9-15(2,3)14(19)20/h4-8H,9H2,1-3H3,(H,17,18)(H,19,20)/b7-6+
InChIKeyPXCRUOSUAIWLML-VOTSOKGWSA-N
XLogP2.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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
4-[3-(3-chloro-4-methylphenyl)prop-2-enoylamino]-3-hydroxy-3-methylbutanoic acid
CID 77111022
3-(3-chloro-4-methylphenyl)-N-ethylprop-2-enamide
CID 73014365
(E)-3-(3-chloro-4-methylphenyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)prop-2-enamide
CID 103712124
(E)-N-(2-amino-2-oxoethyl)-3-(3-chloro-4-methylphenyl)prop-2-enamide
CID 9296462
3-(3-chloro-4-methylphenyl)-N-(2,3-dihydroxypropyl)prop-2-enamide
CID 77114123
(E)-3-(3-chloro-4-methylphenyl)-N-(6-hydroxyhexyl)prop-2-enamide
CID 103919248
3-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-2,2-dimethylpropanoic acid
CID 81368161
(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-hydroxy-2-(1-methylpyrazol-4-yl)propyl]prop-2-enamide
CID 111720121
3-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-2,2-dimethylpropanoic acid
CID 115427323

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-2,2-dimethylpropanoic acid (CID 81369875) is 3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-2,2-dimethylpropanoic acid is Cc1ccc(/C=C/C(=O)NCC(C)(C)C(=O)O)cc1Cl.
What is the InChIKey of 3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-2,2-dimethylpropanoic acid?
The InChIKey is PXCRUOSUAIWLML-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H18ClNO3/c1-10-4-5-11(8-12(10)16)6-7-13(18)17-9-15(2,3)14(19)20/h4-8H,9H2,1-3H3,(H,17,18)(H,19,20)/b7-6+.
What are the key properties of 3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-2,2-dimethylpropanoic acid?
3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-2,2-dimethylpropanoic acid has a molecular weight of 295.77 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 81369875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).