2-[3-(2-bromo-5-chlorophenyl)propanoylamino]-4-methoxybutanoic acid

C14H17BrClNO4 — CID 120701937

IUPAC2-[3-(2-bromo-5-chlorophenyl)propanoylamino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)CCc1cc(Cl)ccc1Br)C(=O)O
InChIInChI=1S/C14H17BrClNO4/c1-21-7-6-12(14(19)20)17-13(18)5-2-9-8-10(16)3-4-11(9)15/h3-4,8,12H,2,5-7H2,1H3,(H,17,18)(H,19,20)
InChIKeyQDGJYMWNNOESQP-UHFFFAOYSA-N
MW378.65 g/mol
LogP2.64
Rot. Bonds8

About 2-[3-(2-bromo-5-chlorophenyl)propanoylamino]-4-methoxybutanoic acid

2-[3-(2-bromo-5-chlorophenyl)propanoylamino]-4-methoxybutanoic acid (PubChem CID 120701937) has the molecular formula C14H17BrClNO4 and a molecular weight of 378.65 g/mol. Its IUPAC name is 2-[3-(2-bromo-5-chlorophenyl)propanoylamino]-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-[3-(2-bromo-5-chlorophenyl)propanoylamino]-4-methoxybutanoic acid
PubChem CID120701937
Molecular FormulaC14H17BrClNO4
Molecular Weight378.65 g/mol
Exact Mass377.00
IUPAC Name2-[3-(2-bromo-5-chlorophenyl)propanoylamino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)CCc1cc(Cl)ccc1Br)C(=O)O
InChIInChI=1S/C14H17BrClNO4/c1-21-7-6-12(14(19)20)17-13(18)5-2-9-8-10(16)3-4-11(9)15/h3-4,8,12H,2,5-7H2,1H3,(H,17,18)(H,19,20)
InChIKeyQDGJYMWNNOESQP-UHFFFAOYSA-N
XLogP2.64
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.65
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(2-bromo-5-chlorophenyl)propanoylamino]butanoic acid
CID 120687050
2-[[2-(3-chlorophenyl)acetyl]amino]-4-methoxybutanoic acid
CID 62503567
2-[3-(5-chlorothiophen-2-yl)propanoylamino]-4-methoxybutanoic acid
CID 120703252
2-[3-(3-chloro-4-methoxyphenyl)propanoylamino]-4-methoxybutanoic acid
CID 120703142
4-methoxy-2-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]butanoic acid
CID 120702245
2-[3-(1H-indol-3-yl)propanoylamino]-4-methoxybutanoic acid
CID 120701902
4-methoxy-2-[3-(1-methylindol-3-yl)propanoylamino]butanoic acid
CID 120702815
2-[(5-chloro-2-methylphenyl)carbamoylamino]-4-methoxybutanoic acid
CID 62479537
2-(3-ethoxypropanoylamino)-4-methoxybutanoic acid
CID 62589911
(2R)-2-[(2-bromo-5-chlorobenzoyl)amino]pentanoic acid
CID 99851723
2-[[2-(2,5-dimethylphenyl)acetyl]amino]-4-methoxybutanoic acid
CID 62539659
4-methoxy-2-[3-(2-methylphenoxy)propanoylamino]butanoic acid
CID 62478591

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-bromo-5-chlorophenyl)propanoylamino]-4-methoxybutanoic acid?
The IUPAC name of 2-[3-(2-bromo-5-chlorophenyl)propanoylamino]-4-methoxybutanoic acid (CID 120701937) is 2-[3-(2-bromo-5-chlorophenyl)propanoylamino]-4-methoxybutanoic acid.
What is the SMILES notation for 2-[3-(2-bromo-5-chlorophenyl)propanoylamino]-4-methoxybutanoic acid?
The canonical SMILES for 2-[3-(2-bromo-5-chlorophenyl)propanoylamino]-4-methoxybutanoic acid is COCCC(NC(=O)CCc1cc(Cl)ccc1Br)C(=O)O.
What is the InChIKey of 2-[3-(2-bromo-5-chlorophenyl)propanoylamino]-4-methoxybutanoic acid?
The InChIKey is QDGJYMWNNOESQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClNO4/c1-21-7-6-12(14(19)20)17-13(18)5-2-9-8-10(16)3-4-11(9)15/h3-4,8,12H,2,5-7H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[3-(2-bromo-5-chlorophenyl)propanoylamino]-4-methoxybutanoic acid?
2-[3-(2-bromo-5-chlorophenyl)propanoylamino]-4-methoxybutanoic acid has a molecular weight of 378.65 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-bromo-5-chlorophenyl)propanoylamino]-4-methoxybutanoic acid is sourced from PubChem (CID 120701937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).