4-[(2-bromobenzoyl)amino]-3-methoxybutanoic acid

C12H14BrNO4 — CID 103153060

IUPAC4-[(2-bromobenzoyl)amino]-3-methoxybutanoic acid
SMILESCOC(CNC(=O)c1ccccc1Br)CC(=O)O
InChIInChI=1S/C12H14BrNO4/c1-18-8(6-11(15)16)7-14-12(17)9-4-2-3-5-10(9)13/h2-5,8H,6-7H2,1H3,(H,14,17)(H,15,16)
InChIKeyUJOBVTUMLBVKMY-UHFFFAOYSA-N
MW316.15 g/mol
LogP1.67
Rot. Bonds6

About 4-[(2-bromobenzoyl)amino]-3-methoxybutanoic acid

4-[(2-bromobenzoyl)amino]-3-methoxybutanoic acid (PubChem CID 103153060) has the molecular formula C12H14BrNO4 and a molecular weight of 316.15 g/mol. Its IUPAC name is 4-[(2-bromobenzoyl)amino]-3-methoxybutanoic acid.

Molecular Properties

Compound Name4-[(2-bromobenzoyl)amino]-3-methoxybutanoic acid
PubChem CID103153060
Molecular FormulaC12H14BrNO4
Molecular Weight316.15 g/mol
Exact Mass315.01
IUPAC Name4-[(2-bromobenzoyl)amino]-3-methoxybutanoic acid
SMILESCOC(CNC(=O)c1ccccc1Br)CC(=O)O
InChIInChI=1S/C12H14BrNO4/c1-18-8(6-11(15)16)7-14-12(17)9-4-2-3-5-10(9)13/h2-5,8H,6-7H2,1H3,(H,14,17)(H,15,16)
InChIKeyUJOBVTUMLBVKMY-UHFFFAOYSA-N
XLogP1.67
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methoxy-4-(naphthalene-1-carbonylamino)butanoic acid
CID 103153230
4-[(2-bromo-4-chlorobenzoyl)amino]-3-methoxybutanoic acid
CID 114024394
4-[(5-bromo-2-iodobenzoyl)amino]-3-methoxybutanoic acid
CID 103153091
methyl 3-[(2-bromobenzoyl)amino]-2-hydroxypropanoate
CID 103879318
4-[(4-bromo-3-methylbenzoyl)amino]-3-methoxybutanoic acid
CID 103152378
4-[(3-bromo-4-methylbenzoyl)amino]-3-methoxybutanoic acid
CID 103152922
3-methoxy-4-(quinoline-8-carbonylamino)butanoic acid
CID 103152748
3-methoxy-4-(quinoline-4-carbonylamino)butanoic acid
CID 103152989
3-[[2-[(2-bromobenzoyl)amino]acetyl]amino]butanoic acid
CID 43360744
3-methoxy-4-(pyridine-2-carbonylamino)butanoic acid
CID 103152963
4-[(4-bromo-3-chlorobenzoyl)amino]-3-methoxybutanoic acid
CID 103153043
2-bromo-N-(2-chloro-3-methoxypropyl)benzamide
CID 114298631

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromobenzoyl)amino]-3-methoxybutanoic acid?
The IUPAC name of 4-[(2-bromobenzoyl)amino]-3-methoxybutanoic acid (CID 103153060) is 4-[(2-bromobenzoyl)amino]-3-methoxybutanoic acid.
What is the SMILES notation for 4-[(2-bromobenzoyl)amino]-3-methoxybutanoic acid?
The canonical SMILES for 4-[(2-bromobenzoyl)amino]-3-methoxybutanoic acid is COC(CNC(=O)c1ccccc1Br)CC(=O)O.
What is the InChIKey of 4-[(2-bromobenzoyl)amino]-3-methoxybutanoic acid?
The InChIKey is UJOBVTUMLBVKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4/c1-18-8(6-11(15)16)7-14-12(17)9-4-2-3-5-10(9)13/h2-5,8H,6-7H2,1H3,(H,14,17)(H,15,16).
What are the key properties of 4-[(2-bromobenzoyl)amino]-3-methoxybutanoic acid?
4-[(2-bromobenzoyl)amino]-3-methoxybutanoic acid has a molecular weight of 316.15 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromobenzoyl)amino]-3-methoxybutanoic acid is sourced from PubChem (CID 103153060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).