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

C11H12BrNO4 — CID 81076799

IUPAC2-[(4-bromobenzoyl)amino]-3-methoxypropanoic acid
SMILESCOCC(NC(=O)c1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C11H12BrNO4/c1-17-6-9(11(15)16)13-10(14)7-2-4-8(12)5-3-7/h2-5,9H,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyQUGRGJYXLTYTCR-UHFFFAOYSA-N
MW302.12 g/mol
LogP1.28
Rot. Bonds5

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

2-[(4-bromobenzoyl)amino]-3-methoxypropanoic acid (PubChem CID 81076799) has the molecular formula C11H12BrNO4 and a molecular weight of 302.12 g/mol. Its IUPAC name is 2-[(4-bromobenzoyl)amino]-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-[(4-bromobenzoyl)amino]-3-methoxypropanoic acid
PubChem CID81076799
Molecular FormulaC11H12BrNO4
Molecular Weight302.12 g/mol
Exact Mass300.99
IUPAC Name2-[(4-bromobenzoyl)amino]-3-methoxypropanoic acid
SMILESCOCC(NC(=O)c1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C11H12BrNO4/c1-17-6-9(11(15)16)13-10(14)7-2-4-8(12)5-3-7/h2-5,9H,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyQUGRGJYXLTYTCR-UHFFFAOYSA-N
XLogP1.28
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-benzamido-3-methoxypropanoic acid
CID 54400188
methyl (2S)-2-[(4-bromobenzoyl)amino]-4-methoxybutanoate
CID 59948655
2-[[4-(2-aminoethyl)benzoyl]amino]-3-methoxypropanoic acid
CID 81077743
(2R)-2-[(4-bromobenzoyl)amino]-4-hydroxybutanoic acid
CID 107823375
2-[(4-tert-butylbenzoyl)amino]-4-methoxybutanoic acid
CID 62478568
2-[(4-fluorobenzoyl)amino]-4-methoxybutanoic acid
CID 62478213
4-methoxy-2-[(4-methylsulfanylbenzoyl)amino]butanoic acid
CID 62480545
5-methoxy-2-[(4-methylbenzoyl)amino]pentanoic acid
CID 81077151
2-[(4-bromobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 16773465
2-[(3-bromo-2-methylbenzoyl)amino]-3-methoxypropanoic acid
CID 81077282
4-bromo-N-(3-methoxy-2-methylpropyl)benzamide
CID 48685252
3-methoxy-2-[(2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)amino]propanoic acid
CID 102710812

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromobenzoyl)amino]-3-methoxypropanoic acid?
The IUPAC name of 2-[(4-bromobenzoyl)amino]-3-methoxypropanoic acid (CID 81076799) is 2-[(4-bromobenzoyl)amino]-3-methoxypropanoic acid.
What is the SMILES notation for 2-[(4-bromobenzoyl)amino]-3-methoxypropanoic acid?
The canonical SMILES for 2-[(4-bromobenzoyl)amino]-3-methoxypropanoic acid is COCC(NC(=O)c1ccc(Br)cc1)C(=O)O.
What is the InChIKey of 2-[(4-bromobenzoyl)amino]-3-methoxypropanoic acid?
The InChIKey is QUGRGJYXLTYTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO4/c1-17-6-9(11(15)16)13-10(14)7-2-4-8(12)5-3-7/h2-5,9H,6H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-[(4-bromobenzoyl)amino]-3-methoxypropanoic acid?
2-[(4-bromobenzoyl)amino]-3-methoxypropanoic acid has a molecular weight of 302.12 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromobenzoyl)amino]-3-methoxypropanoic acid is sourced from PubChem (CID 81076799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).