3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid

C16H20ClNO3 — CID 60832115

IUPAC3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid
SMILESCc1ccc(/C=C/C(=O)N(CCC(=O)O)C(C)C)cc1Cl
InChIInChI=1S/C16H20ClNO3/c1-11(2)18(9-8-16(20)21)15(19)7-6-13-5-4-12(3)14(17)10-13/h4-7,10-11H,8-9H2,1-3H3,(H,20,21)/b7-6+
InChIKeyRNTOCOJOKXBGDF-VOTSOKGWSA-N
MW309.79 g/mol
LogP3.37
Rot. Bonds6

About 3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid

3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid (PubChem CID 60832115) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is 3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid
PubChem CID60832115
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Name3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid
SMILESCc1ccc(/C=C/C(=O)N(CCC(=O)O)C(C)C)cc1Cl
InChIInChI=1S/C16H20ClNO3/c1-11(2)18(9-8-16(20)21)15(19)7-6-13-5-4-12(3)14(17)10-13/h4-7,10-11H,8-9H2,1-3H3,(H,20,21)/b7-6+
InChIKeyRNTOCOJOKXBGDF-VOTSOKGWSA-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-[3-(3-chloro-4-methylphenyl)prop-2-enoyl-ethylamino]butanoic acid
CID 76950029
5-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]hexanoic acid
CID 82845513
3-[[(E)-3-(3-aminophenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid
CID 115343544
(Z)-N-[(2S)-butan-2-yl]-3-(3-chloro-4-methylphenyl)prop-2-enamide
CID 97304937
methyl 3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-ethylamino]propanoate
CID 61009217
3-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-ethylamino]propanoic acid
CID 61008261
2-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid
CID 43357562
2-[3-(3-chloro-4-methylphenyl)prop-2-enoyl-ethylamino]-2-methylpropanoic acid
CID 76949973
methyl 2-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl-propan-2-ylamino]acetate
CID 76879998
3-(3-chloro-4-methylphenyl)-N-ethylprop-2-enamide
CID 73014365
(E)-3-(3-chloro-4-methylphenyl)-N-(2-hydroxy-3-methylbutyl)prop-2-enamide
CID 115746114
4-[[(E)-3-(2-methylphenyl)prop-2-enoyl]-propan-2-ylamino]butanoic acid
CID 60825848

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid (CID 60832115) is 3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid is Cc1ccc(/C=C/C(=O)N(CCC(=O)O)C(C)C)cc1Cl.
What is the InChIKey of 3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid?
The InChIKey is RNTOCOJOKXBGDF-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H20ClNO3/c1-11(2)18(9-8-16(20)21)15(19)7-6-13-5-4-12(3)14(17)10-13/h4-7,10-11H,8-9H2,1-3H3,(H,20,21)/b7-6+.
What are the key properties of 3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid?
3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-propan-2-ylamino]propanoic 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-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 60832115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).