(2R)-2-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-4-methylpentanoic acid

C16H20BrNO3 — CID 78975802

IUPAC(2R)-2-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-4-methylpentanoic acid
SMILESCc1ccc(C=CC(=O)N[C@H](CC(C)C)C(=O)O)c(Br)c1
InChIInChI=1S/C16H20BrNO3/c1-10(2)8-14(16(20)21)18-15(19)7-6-12-5-4-11(3)9-13(12)17/h4-7,9-10,14H,8H2,1-3H3,(H,18,19)(H,20,21)/t14-/m1/s1
InChIKeyOYDAGWGIHIWFBQ-CQSZACIVSA-N
MW354.24 g/mol
LogP3.39
Rot. Bonds6

About (2R)-2-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-4-methylpentanoic acid

(2R)-2-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-4-methylpentanoic acid (PubChem CID 78975802) has the molecular formula C16H20BrNO3 and a molecular weight of 354.24 g/mol. Its IUPAC name is (2R)-2-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-4-methylpentanoic acid
PubChem CID78975802
Molecular FormulaC16H20BrNO3
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Name(2R)-2-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-4-methylpentanoic acid
SMILESCc1ccc(C=CC(=O)N[C@H](CC(C)C)C(=O)O)c(Br)c1
InChIInChI=1S/C16H20BrNO3/c1-10(2)8-14(16(20)21)18-15(19)7-6-12-5-4-11(3)9-13(12)17/h4-7,9-10,14H,8H2,1-3H3,(H,18,19)(H,20,21)/t14-/m1/s1
InChIKeyOYDAGWGIHIWFBQ-CQSZACIVSA-N
XLogP3.39
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 53.39
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

(2R)-2-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid
CID 80750973
(2R)-2-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]propanoic acid
CID 54991128
2-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid
CID 43357778
2-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]butanoic acid
CID 43469403
2-(2-bromo-4-methylanilino)-4-methylpentanoic acid
CID 82135184
2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 43170142
(2S)-2-[(2-bromo-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 82767019
4-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]pentanoic acid
CID 43091779
(2R)-2-[(2-bromo-4-methylphenyl)methylamino]-4-methylpentanoic acid
CID 120511341
3-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-3-methylbutanoic acid
CID 77058340
(2R)-2-[3-(3-fluorophenyl)prop-2-enoylamino]-4-methylpentanoic acid
CID 78975626
(2R)-2-[3-(3-chlorophenyl)prop-2-enoylamino]-4-methylpentanoic acid
CID 78975676

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-4-methylpentanoic acid (CID 78975802) is (2R)-2-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-4-methylpentanoic acid is Cc1ccc(C=CC(=O)N[C@H](CC(C)C)C(=O)O)c(Br)c1.
What is the InChIKey of (2R)-2-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-4-methylpentanoic acid?
The InChIKey is OYDAGWGIHIWFBQ-CQSZACIVSA-N. The full InChI is InChI=1S/C16H20BrNO3/c1-10(2)8-14(16(20)21)18-15(19)7-6-12-5-4-11(3)9-13(12)17/h4-7,9-10,14H,8H2,1-3H3,(H,18,19)(H,20,21)/t14-/m1/s1.
What are the key properties of (2R)-2-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-4-methylpentanoic acid?
(2R)-2-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-4-methylpentanoic acid has a molecular weight of 354.24 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 78975802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).