2-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-4-methylpentanoic acid

C16H22BrNO4 — CID 119188562

IUPAC2-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-4-methylpentanoic acid
SMILESCOc1ccc(CCC(=O)NC(CC(C)C)C(=O)O)cc1Br
InChIInChI=1S/C16H22BrNO4/c1-10(2)8-13(16(20)21)18-15(19)7-5-11-4-6-14(22-3)12(17)9-11/h4,6,9-10,13H,5,7-8H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyZXQBKZPRZYGNAP-UHFFFAOYSA-N
MW372.26 g/mol
LogP3.01
Rot. Bonds8

About 2-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-4-methylpentanoic acid

2-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-4-methylpentanoic acid (PubChem CID 119188562) has the molecular formula C16H22BrNO4 and a molecular weight of 372.26 g/mol. Its IUPAC name is 2-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-4-methylpentanoic acid
PubChem CID119188562
Molecular FormulaC16H22BrNO4
Molecular Weight372.26 g/mol
Exact Mass371.07
IUPAC Name2-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-4-methylpentanoic acid
SMILESCOc1ccc(CCC(=O)NC(CC(C)C)C(=O)O)cc1Br
InChIInChI=1S/C16H22BrNO4/c1-10(2)8-13(16(20)21)18-15(19)7-5-11-4-6-14(22-3)12(17)9-11/h4,6,9-10,13H,5,7-8H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyZXQBKZPRZYGNAP-UHFFFAOYSA-N
XLogP3.01
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.26
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-3-methylbutanoic acid
CID 61137171
3-(3-bromo-4-methoxyphenyl)-N-(1,3-dihydroxypropan-2-yl)propanamide
CID 65315523
(2R)-2-[(3-bromo-4-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 78975418
2-[3-(3-methoxyphenyl)propanoylamino]-4-methylpentanoic acid
CID 43353303
3-(3-bromo-4-methoxyphenyl)-N-methoxypropanamide
CID 38013362
2-[3-(4-fluorophenyl)propanoylamino]-4-methylpentanoic acid
CID 43092855
2-[[3-(3-bromo-4-methoxyphenyl)propanoylamino]methyl]butanoic acid
CID 65219208
(2S)-4-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-2-hydroxybutanoic acid
CID 107834076
2-[(3-bromo-4-methoxyphenyl)methylamino]butanedioic acid
CID 115144374
3-(3,4-dimethoxyphenyl)-N-propan-2-ylpropanamide
CID 19220709
N'-[3-(3-bromo-4-methoxyphenyl)propanoyl]benzohydrazide
CID 35556165
3-(3-bromo-4-methoxyphenyl)-2-(propan-2-yloxycarbonylamino)propanoic acid
CID 123177284

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-4-methylpentanoic acid (CID 119188562) is 2-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-4-methylpentanoic acid is COc1ccc(CCC(=O)NC(CC(C)C)C(=O)O)cc1Br.
What is the InChIKey of 2-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-4-methylpentanoic acid?
The InChIKey is ZXQBKZPRZYGNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO4/c1-10(2)8-13(16(20)21)18-15(19)7-5-11-4-6-14(22-3)12(17)9-11/h4,6,9-10,13H,5,7-8H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 2-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-4-methylpentanoic acid?
2-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-4-methylpentanoic acid has a molecular weight of 372.26 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 119188562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).