2-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]-butan-2-ylamino]acetic acid

C16H20BrNO3 — CID 60828737

IUPAC2-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]-butan-2-ylamino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)/C=C/c1ccc(C)cc1Br
InChIInChI=1S/C16H20BrNO3/c1-4-12(3)18(10-16(20)21)15(19)8-7-13-6-5-11(2)9-14(13)17/h5-9,12H,4,10H2,1-3H3,(H,20,21)/b8-7+
InChIKeyUQPSHSNHOVCKIF-BQYQJAHWSA-N
MW354.24 g/mol
LogP3.48
Rot. Bonds6

About 2-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]-butan-2-ylamino]acetic acid

2-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]-butan-2-ylamino]acetic acid (PubChem CID 60828737) has the molecular formula C16H20BrNO3 and a molecular weight of 354.24 g/mol. Its IUPAC name is 2-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]-butan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]-butan-2-ylamino]acetic acid
PubChem CID60828737
Molecular FormulaC16H20BrNO3
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Name2-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]-butan-2-ylamino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)/C=C/c1ccc(C)cc1Br
InChIInChI=1S/C16H20BrNO3/c1-4-12(3)18(10-16(20)21)15(19)8-7-13-6-5-11(2)9-14(13)17/h5-9,12H,4,10H2,1-3H3,(H,20,21)/b8-7+
InChIKeyUQPSHSNHOVCKIF-BQYQJAHWSA-N
XLogP3.48
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 53.48
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

2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-butan-2-ylamino]acetic acid
CID 60830109
2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-butan-2-ylamino]acetic acid
CID 54925917
2-[butan-2-yl-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]acetic acid
CID 60828573
(E)-3-(2-bromo-4-methylphenyl)-N-(5-hydroxypentyl)-N-methylprop-2-enamide
CID 107202605
2-[butan-2-yl-[(2,4-dimethylphenyl)carbamoyl]amino]acetic acid
CID 61188375
(E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 2517833
(2R)-2-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]propanoic acid
CID 54991128
3-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]-ethylamino]propanoic acid
CID 61007765
2-[butan-2-yl-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]acetic acid
CID 60829381
2-[[(Z)-3-(2,4-dimethylphenyl)prop-2-enoyl]-(oxan-4-yl)amino]acetic acid
CID 132967853
3-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-3-methylbutanoic acid
CID 77058340
(2R)-2-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-4-methylpentanoic acid
CID 78975802

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]-butan-2-ylamino]acetic acid?
The IUPAC name of 2-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]-butan-2-ylamino]acetic acid (CID 60828737) is 2-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]-butan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]-butan-2-ylamino]acetic acid?
The canonical SMILES for 2-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]-butan-2-ylamino]acetic acid is CCC(C)N(CC(=O)O)C(=O)/C=C/c1ccc(C)cc1Br.
What is the InChIKey of 2-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]-butan-2-ylamino]acetic acid?
The InChIKey is UQPSHSNHOVCKIF-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H20BrNO3/c1-4-12(3)18(10-16(20)21)15(19)8-7-13-6-5-11(2)9-14(13)17/h5-9,12H,4,10H2,1-3H3,(H,20,21)/b8-7+.
What are the key properties of 2-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]-butan-2-ylamino]acetic acid?
2-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]-butan-2-ylamino]acetic acid has a molecular weight of 354.24 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]-butan-2-ylamino]acetic acid is sourced from PubChem (CID 60828737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).