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

C15H18BrNO3 — CID 77058340

IUPAC3-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-3-methylbutanoic acid
SMILESCc1ccc(C=CC(=O)NC(C)(C)CC(=O)O)c(Br)c1
InChIInChI=1S/C15H18BrNO3/c1-10-4-5-11(12(16)8-10)6-7-13(18)17-15(2,3)9-14(19)20/h4-8H,9H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyMDSBTLYHNSBHME-UHFFFAOYSA-N
MW340.22 g/mol
LogP3.14
Rot. Bonds5

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

3-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-3-methylbutanoic acid (PubChem CID 77058340) has the molecular formula C15H18BrNO3 and a molecular weight of 340.22 g/mol. Its IUPAC name is 3-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-3-methylbutanoic acid
PubChem CID77058340
Molecular FormulaC15H18BrNO3
Molecular Weight340.22 g/mol
Exact Mass339.05
IUPAC Name3-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-3-methylbutanoic acid
SMILESCc1ccc(C=CC(=O)NC(C)(C)CC(=O)O)c(Br)c1
InChIInChI=1S/C15H18BrNO3/c1-10-4-5-11(12(16)8-10)6-7-13(18)17-15(2,3)9-14(19)20/h4-8H,9H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyMDSBTLYHNSBHME-UHFFFAOYSA-N
XLogP3.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 53.14
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

4-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-3-hydroxy-3-methylbutanoic acid
CID 77111000
4-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]butanoic acid
CID 43239299
3-[(2-bromo-4-methylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 64700627
(2R)-2-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]propanoic acid
CID 54991128
(2R)-2-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid
CID 80750973
(2R)-2-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-4-methylpentanoic acid
CID 78975802
(E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 2517833
3-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]-2-hydroxypropanamide
CID 106164334
4-methyl-4-[3-(3-methylphenyl)prop-2-enoylamino]pentanoic acid
CID 76931821
3-(2-bromo-4-methylphenyl)-N-[(3-methyloxetan-3-yl)methyl]prop-2-enamide
CID 78957059
3-(2-bromo-4-methylphenyl)-N-(2-hydroxy-3-methoxypropyl)prop-2-enamide
CID 77024335
2-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]-butan-2-ylamino]acetic acid
CID 60828737

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-3-methylbutanoic acid?
The IUPAC name of 3-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-3-methylbutanoic acid (CID 77058340) is 3-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-3-methylbutanoic acid?
The canonical SMILES for 3-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-3-methylbutanoic acid is Cc1ccc(C=CC(=O)NC(C)(C)CC(=O)O)c(Br)c1.
What is the InChIKey of 3-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-3-methylbutanoic acid?
The InChIKey is MDSBTLYHNSBHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO3/c1-10-4-5-11(12(16)8-10)6-7-13(18)17-15(2,3)9-14(19)20/h4-8H,9H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 3-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-3-methylbutanoic acid?
3-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-3-methylbutanoic acid has a molecular weight of 340.22 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 77058340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).