3-[3-(3-chloro-4-methylphenyl)prop-2-enoyl-ethylamino]butanoic acid

C16H20ClNO3 — CID 76950029

IUPAC3-[3-(3-chloro-4-methylphenyl)prop-2-enoyl-ethylamino]butanoic acid
SMILESCCN(C(=O)C=Cc1ccc(C)c(Cl)c1)C(C)CC(=O)O
InChIInChI=1S/C16H20ClNO3/c1-4-18(12(3)9-16(20)21)15(19)8-7-13-6-5-11(2)14(17)10-13/h5-8,10,12H,4,9H2,1-3H3,(H,20,21)
InChIKeyCBIWYFWFYTYQCY-UHFFFAOYSA-N
MW309.79 g/mol
LogP3.37
Rot. Bonds6

About 3-[3-(3-chloro-4-methylphenyl)prop-2-enoyl-ethylamino]butanoic acid

3-[3-(3-chloro-4-methylphenyl)prop-2-enoyl-ethylamino]butanoic acid (PubChem CID 76950029) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is 3-[3-(3-chloro-4-methylphenyl)prop-2-enoyl-ethylamino]butanoic acid.

Molecular Properties

Compound Name3-[3-(3-chloro-4-methylphenyl)prop-2-enoyl-ethylamino]butanoic acid
PubChem CID76950029
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Name3-[3-(3-chloro-4-methylphenyl)prop-2-enoyl-ethylamino]butanoic acid
SMILESCCN(C(=O)C=Cc1ccc(C)c(Cl)c1)C(C)CC(=O)O
InChIInChI=1S/C16H20ClNO3/c1-4-18(12(3)9-16(20)21)15(19)8-7-13-6-5-11(2)14(17)10-13/h5-8,10,12H,4,9H2,1-3H3,(H,20,21)
InChIKeyCBIWYFWFYTYQCY-UHFFFAOYSA-N
XLogP3.37
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid
CID 60832115
3-[3-(3-bromophenyl)prop-2-enoyl-ethylamino]butanoic acid
CID 76950169
(Z)-N-[(2S)-butan-2-yl]-3-(3-chloro-4-methylphenyl)prop-2-enamide
CID 97304937
2-[3-(3-chloro-4-methylphenyl)prop-2-enoyl-ethylamino]-2-methylpropanoic acid
CID 76949973
3-[ethyl-[3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]butanoic acid
CID 76950028
5-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]hexanoic acid
CID 82845513
methyl 3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-ethylamino]propanoate
CID 61009217
(2R)-2-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]pentanoic acid
CID 107562743
3-(3-chloro-4-methylphenyl)-N-ethylprop-2-enamide
CID 73014365
2-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid
CID 43357562
2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-ethylamino]acetic acid
CID 54901316
3-(3-chloro-4-methylphenyl)-N-[(3-hydroxycyclobutyl)methyl]-N-methylprop-2-enamide
CID 77109120

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-chloro-4-methylphenyl)prop-2-enoyl-ethylamino]butanoic acid?
The IUPAC name of 3-[3-(3-chloro-4-methylphenyl)prop-2-enoyl-ethylamino]butanoic acid (CID 76950029) is 3-[3-(3-chloro-4-methylphenyl)prop-2-enoyl-ethylamino]butanoic acid.
What is the SMILES notation for 3-[3-(3-chloro-4-methylphenyl)prop-2-enoyl-ethylamino]butanoic acid?
The canonical SMILES for 3-[3-(3-chloro-4-methylphenyl)prop-2-enoyl-ethylamino]butanoic acid is CCN(C(=O)C=Cc1ccc(C)c(Cl)c1)C(C)CC(=O)O.
What is the InChIKey of 3-[3-(3-chloro-4-methylphenyl)prop-2-enoyl-ethylamino]butanoic acid?
The InChIKey is CBIWYFWFYTYQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO3/c1-4-18(12(3)9-16(20)21)15(19)8-7-13-6-5-11(2)14(17)10-13/h5-8,10,12H,4,9H2,1-3H3,(H,20,21).
What are the key properties of 3-[3-(3-chloro-4-methylphenyl)prop-2-enoyl-ethylamino]butanoic acid?
3-[3-(3-chloro-4-methylphenyl)prop-2-enoyl-ethylamino]butanoic acid has a molecular weight of 309.79 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-chloro-4-methylphenyl)prop-2-enoyl-ethylamino]butanoic acid is sourced from PubChem (CID 76950029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).