4-amino-5-(4-bromo-3-methoxyanilino)-5-oxopentanoic acid

C12H15BrN2O4 — CID 82867308

IUPAC4-amino-5-(4-bromo-3-methoxyanilino)-5-oxopentanoic acid
SMILESCOc1cc(NC(=O)C(N)CCC(=O)O)ccc1Br
InChIInChI=1S/C12H15BrN2O4/c1-19-10-6-7(2-3-8(10)13)15-12(18)9(14)4-5-11(16)17/h2-3,6,9H,4-5,14H2,1H3,(H,15,18)(H,16,17)
InChIKeySLBXVRVPWTVNAR-UHFFFAOYSA-N
MW331.17 g/mol
LogP1.59
Rot. Bonds6

About 4-amino-5-(4-bromo-3-methoxyanilino)-5-oxopentanoic acid

4-amino-5-(4-bromo-3-methoxyanilino)-5-oxopentanoic acid (PubChem CID 82867308) has the molecular formula C12H15BrN2O4 and a molecular weight of 331.17 g/mol. Its IUPAC name is 4-amino-5-(4-bromo-3-methoxyanilino)-5-oxopentanoic acid.

Molecular Properties

Compound Name4-amino-5-(4-bromo-3-methoxyanilino)-5-oxopentanoic acid
PubChem CID82867308
Molecular FormulaC12H15BrN2O4
Molecular Weight331.17 g/mol
Exact Mass330.02
IUPAC Name4-amino-5-(4-bromo-3-methoxyanilino)-5-oxopentanoic acid
SMILESCOc1cc(NC(=O)C(N)CCC(=O)O)ccc1Br
InChIInChI=1S/C12H15BrN2O4/c1-19-10-6-7(2-3-8(10)13)15-12(18)9(14)4-5-11(16)17/h2-3,6,9H,4-5,14H2,1H3,(H,15,18)(H,16,17)
InChIKeySLBXVRVPWTVNAR-UHFFFAOYSA-N
XLogP1.59
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-(4-bromo-3-methoxyphenyl)hexanamide
CID 115443247
(2S)-2-amino-N-(4-bromo-3-methoxyphenyl)propanamide;hydrochloride
CID 119290157
(2R)-2-amino-N-(4-bromo-3-methoxyphenyl)-2-phenylacetamide
CID 81425486
(2S)-2-amino-N-(4-bromo-3-methoxyphenyl)-3-methylpentanamide
CID 113314970
5-(4-acetamidoanilino)-4-amino-5-oxopentanoic acid
CID 64895797
4-amino-5-(3-bromoanilino)-5-oxopentanoic acid
CID 64895596
4-[(4-bromo-3-methoxyphenyl)carbamoylamino]butanoic acid
CID 82859610
4-[[(2R)-2-aminopentanoyl]amino]-2-methoxybenzoic acid
CID 107570971
6-amino-N-(4-bromo-3-methoxyphenyl)-4-methylhexanamide
CID 82867797
N-(4-bromo-3-methoxyphenyl)-3-methyl-2-sulfanylbutanamide
CID 107033761
6-[(4-bromo-3-methoxyphenyl)carbamoylamino]hexanoic acid
CID 82861239
2-[2-(4-bromo-3-methoxyanilino)-2-oxoethoxy]acetic acid
CID 82857878

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(4-bromo-3-methoxyanilino)-5-oxopentanoic acid?
The IUPAC name of 4-amino-5-(4-bromo-3-methoxyanilino)-5-oxopentanoic acid (CID 82867308) is 4-amino-5-(4-bromo-3-methoxyanilino)-5-oxopentanoic acid.
What is the SMILES notation for 4-amino-5-(4-bromo-3-methoxyanilino)-5-oxopentanoic acid?
The canonical SMILES for 4-amino-5-(4-bromo-3-methoxyanilino)-5-oxopentanoic acid is COc1cc(NC(=O)C(N)CCC(=O)O)ccc1Br.
What is the InChIKey of 4-amino-5-(4-bromo-3-methoxyanilino)-5-oxopentanoic acid?
The InChIKey is SLBXVRVPWTVNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O4/c1-19-10-6-7(2-3-8(10)13)15-12(18)9(14)4-5-11(16)17/h2-3,6,9H,4-5,14H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 4-amino-5-(4-bromo-3-methoxyanilino)-5-oxopentanoic acid?
4-amino-5-(4-bromo-3-methoxyanilino)-5-oxopentanoic acid has a molecular weight of 331.17 g/mol, XLogP of 1.59, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(4-bromo-3-methoxyanilino)-5-oxopentanoic acid is sourced from PubChem (CID 82867308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).