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

C15H18ClNO3 — CID 107562743

IUPAC(2R)-2-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]pentanoic acid
SMILESCCC[C@@H](NC(=O)/C=C/c1ccc(C)c(Cl)c1)C(=O)O
InChIInChI=1S/C15H18ClNO3/c1-3-4-13(15(19)20)17-14(18)8-7-11-6-5-10(2)12(16)9-11/h5-9,13H,3-4H2,1-2H3,(H,17,18)(H,19,20)/b8-7+/t13-/m1/s1
InChIKeyXUTZWWYJSFHODK-SBDDDAINSA-N
MW295.77 g/mol
LogP3.03
Rot. Bonds6

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

(2R)-2-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]pentanoic acid (PubChem CID 107562743) has the molecular formula C15H18ClNO3 and a molecular weight of 295.77 g/mol. Its IUPAC name is (2R)-2-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]pentanoic acid
PubChem CID107562743
Molecular FormulaC15H18ClNO3
Molecular Weight295.77 g/mol
Exact Mass295.10
IUPAC Name(2R)-2-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]pentanoic acid
SMILESCCC[C@@H](NC(=O)/C=C/c1ccc(C)c(Cl)c1)C(=O)O
InChIInChI=1S/C15H18ClNO3/c1-3-4-13(15(19)20)17-14(18)8-7-11-6-5-10(2)12(16)9-11/h5-9,13H,3-4H2,1-2H3,(H,17,18)(H,19,20)/b8-7+/t13-/m1/s1
InChIKeyXUTZWWYJSFHODK-SBDDDAINSA-N
XLogP3.03
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 53.03
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

2-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid
CID 43357562
2-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630849
(Z)-N-[(2S)-butan-2-yl]-3-(3-chloro-4-methylphenyl)prop-2-enamide
CID 97304937
(2R)-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]pentanoic acid
CID 107562981
3-(3-chloro-4-methylphenyl)-N-ethylprop-2-enamide
CID 73014365
(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid
CID 107563876
5-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]hexanoic acid
CID 82845513
2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630920
2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630929
(2S)-2-[[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]amino]pentanoic acid
CID 107563899
2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-4-methoxybutanoic acid
CID 76944120
(2R)-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]pentanoic acid
CID 107562763

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]pentanoic acid?
The IUPAC name of (2R)-2-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]pentanoic acid (CID 107562743) is (2R)-2-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]pentanoic acid.
What is the SMILES notation for (2R)-2-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]pentanoic acid?
The canonical SMILES for (2R)-2-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]pentanoic acid is CCC[C@@H](NC(=O)/C=C/c1ccc(C)c(Cl)c1)C(=O)O.
What is the InChIKey of (2R)-2-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]pentanoic acid?
The InChIKey is XUTZWWYJSFHODK-SBDDDAINSA-N. The full InChI is InChI=1S/C15H18ClNO3/c1-3-4-13(15(19)20)17-14(18)8-7-11-6-5-10(2)12(16)9-11/h5-9,13H,3-4H2,1-2H3,(H,17,18)(H,19,20)/b8-7+/t13-/m1/s1.
What are the key properties of (2R)-2-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]pentanoic acid?
(2R)-2-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]pentanoic acid has a molecular weight of 295.77 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]pentanoic acid is sourced from PubChem (CID 107562743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).