2-[[2-[(4-bromobenzoyl)amino]acetyl]-methylamino]propanoic acid

C13H15BrN2O4 — CID 62627271

IUPAC2-[[2-[(4-bromobenzoyl)amino]acetyl]-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)CNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H15BrN2O4/c1-8(13(19)20)16(2)11(17)7-15-12(18)9-3-5-10(14)6-4-9/h3-6,8H,7H2,1-2H3,(H,15,18)(H,19,20)
InChIKeyMEGXOTMEMGKTJP-UHFFFAOYSA-N
MW343.18 g/mol
LogP1.11
Rot. Bonds5

About 2-[[2-[(4-bromobenzoyl)amino]acetyl]-methylamino]propanoic acid

2-[[2-[(4-bromobenzoyl)amino]acetyl]-methylamino]propanoic acid (PubChem CID 62627271) has the molecular formula C13H15BrN2O4 and a molecular weight of 343.18 g/mol. Its IUPAC name is 2-[[2-[(4-bromobenzoyl)amino]acetyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[(4-bromobenzoyl)amino]acetyl]-methylamino]propanoic acid
PubChem CID62627271
Molecular FormulaC13H15BrN2O4
Molecular Weight343.18 g/mol
Exact Mass342.02
IUPAC Name2-[[2-[(4-bromobenzoyl)amino]acetyl]-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)CNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H15BrN2O4/c1-8(13(19)20)16(2)11(17)7-15-12(18)9-3-5-10(14)6-4-9/h3-6,8H,7H2,1-2H3,(H,15,18)(H,19,20)
InChIKeyMEGXOTMEMGKTJP-UHFFFAOYSA-N
XLogP1.11
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-[(4-ethoxybenzoyl)amino]acetyl]-methylamino]propanoic acid
CID 120520387
4-bromo-N-[2-[2,2-difluoroethyl(methyl)amino]-2-oxoethyl]benzamide
CID 99699977
4-bromo-N-[2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl]benzamide
CID 9475595
(2R)-2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-3-methylbutanoic acid
CID 79009373
4-bromo-N-(2-oxopropyl)benzamide
CID 64997331
2-[4-[(4-fluorobenzoyl)amino]butanoyl-methylamino]propanoic acid
CID 119209675
4-bromo-N-[(dimethylamino)methyl]benzamide
CID 86084577
4-bromo-N-[2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]-2-oxoethyl]benzamide
CID 112795514
N-[2-[[(2S)-2-aminopropanoyl]amino]ethyl]-4-bromobenzamide
CID 119299513
4-bromo-N-[2-(methoxyamino)-2-oxoethyl]benzamide
CID 60701326
2-[4-(4-bromophenoxy)butanoyl-methylamino]propanoic acid
CID 62626731
(2R)-2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]pentanoic acid
CID 107563658

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-bromobenzoyl)amino]acetyl]-methylamino]propanoic acid?
The IUPAC name of 2-[[2-[(4-bromobenzoyl)amino]acetyl]-methylamino]propanoic acid (CID 62627271) is 2-[[2-[(4-bromobenzoyl)amino]acetyl]-methylamino]propanoic acid.
What is the SMILES notation for 2-[[2-[(4-bromobenzoyl)amino]acetyl]-methylamino]propanoic acid?
The canonical SMILES for 2-[[2-[(4-bromobenzoyl)amino]acetyl]-methylamino]propanoic acid is CC(C(=O)O)N(C)C(=O)CNC(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-[[2-[(4-bromobenzoyl)amino]acetyl]-methylamino]propanoic acid?
The InChIKey is MEGXOTMEMGKTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O4/c1-8(13(19)20)16(2)11(17)7-15-12(18)9-3-5-10(14)6-4-9/h3-6,8H,7H2,1-2H3,(H,15,18)(H,19,20).
What are the key properties of 2-[[2-[(4-bromobenzoyl)amino]acetyl]-methylamino]propanoic acid?
2-[[2-[(4-bromobenzoyl)amino]acetyl]-methylamino]propanoic acid has a molecular weight of 343.18 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-bromobenzoyl)amino]acetyl]-methylamino]propanoic acid is sourced from PubChem (CID 62627271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).