2-[[2-[(3-bromobenzoyl)amino]acetyl]amino]-2-methylpentanoic acid

C15H19BrN2O4 — CID 120516977

IUPAC2-[[2-[(3-bromobenzoyl)amino]acetyl]amino]-2-methylpentanoic acid
SMILESCCCC(C)(NC(=O)CNC(=O)c1cccc(Br)c1)C(=O)O
InChIInChI=1S/C15H19BrN2O4/c1-3-7-15(2,14(21)22)18-12(19)9-17-13(20)10-5-4-6-11(16)8-10/h4-6,8H,3,7,9H2,1-2H3,(H,17,20)(H,18,19)(H,21,22)
InChIKeyIIMCNBOMPJJDFT-UHFFFAOYSA-N
MW371.23 g/mol
LogP1.94
Rot. Bonds7

About 2-[[2-[(3-bromobenzoyl)amino]acetyl]amino]-2-methylpentanoic acid

2-[[2-[(3-bromobenzoyl)amino]acetyl]amino]-2-methylpentanoic acid (PubChem CID 120516977) has the molecular formula C15H19BrN2O4 and a molecular weight of 371.23 g/mol. Its IUPAC name is 2-[[2-[(3-bromobenzoyl)amino]acetyl]amino]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[(3-bromobenzoyl)amino]acetyl]amino]-2-methylpentanoic acid
PubChem CID120516977
Molecular FormulaC15H19BrN2O4
Molecular Weight371.23 g/mol
Exact Mass370.05
IUPAC Name2-[[2-[(3-bromobenzoyl)amino]acetyl]amino]-2-methylpentanoic acid
SMILESCCCC(C)(NC(=O)CNC(=O)c1cccc(Br)c1)C(=O)O
InChIInChI=1S/C15H19BrN2O4/c1-3-7-15(2,14(21)22)18-12(19)9-17-13(20)10-5-4-6-11(16)8-10/h4-6,8H,3,7,9H2,1-2H3,(H,17,20)(H,18,19)(H,21,22)
InChIKeyIIMCNBOMPJJDFT-UHFFFAOYSA-N
XLogP1.94
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.23
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-[2-[2-(ethylamino)ethylamino]-2-oxoethyl]benzamide;hydrochloride
CID 119505849
(2R)-2-[(3-bromobenzoyl)amino]-2-methyl-4-oxobutanoic acid
CID 54368955
2-[(3-bromobenzoyl)amino]-2-methylpropanoic acid
CID 61262617
3-bromo-N-[2-(butan-2-ylamino)-2-oxoethyl]benzamide
CID 46521709
(2R)-2-[(3-bromobenzoyl)amino]-2-methylpent-4-enoic acid
CID 57080201
3-bromo-N-[2-(2-ethylbutylamino)-2-oxoethyl]benzamide
CID 115613542
3-bromo-N-(4-methoxy-2,2-dimethylbutyl)benzamide
CID 113434323
3-bromo-N-[2-(2,6-diethylanilino)-2-oxoethyl]benzamide
CID 112997289
2-[(3-ethoxybenzoyl)amino]-2-methylpentanoic acid
CID 119192325
2-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
CID 43618545
3-bromo-N-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-2-oxoethyl]benzamide
CID 104981787
3-bromo-N-[2-[2-(3-methylbutanoyl)hydrazinyl]-2-oxoethyl]benzamide
CID 41387812

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3-bromobenzoyl)amino]acetyl]amino]-2-methylpentanoic acid?
The IUPAC name of 2-[[2-[(3-bromobenzoyl)amino]acetyl]amino]-2-methylpentanoic acid (CID 120516977) is 2-[[2-[(3-bromobenzoyl)amino]acetyl]amino]-2-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[(3-bromobenzoyl)amino]acetyl]amino]-2-methylpentanoic acid?
The canonical SMILES for 2-[[2-[(3-bromobenzoyl)amino]acetyl]amino]-2-methylpentanoic acid is CCCC(C)(NC(=O)CNC(=O)c1cccc(Br)c1)C(=O)O.
What is the InChIKey of 2-[[2-[(3-bromobenzoyl)amino]acetyl]amino]-2-methylpentanoic acid?
The InChIKey is IIMCNBOMPJJDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O4/c1-3-7-15(2,14(21)22)18-12(19)9-17-13(20)10-5-4-6-11(16)8-10/h4-6,8H,3,7,9H2,1-2H3,(H,17,20)(H,18,19)(H,21,22).
What are the key properties of 2-[[2-[(3-bromobenzoyl)amino]acetyl]amino]-2-methylpentanoic acid?
2-[[2-[(3-bromobenzoyl)amino]acetyl]amino]-2-methylpentanoic acid has a molecular weight of 371.23 g/mol, XLogP of 1.94, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3-bromobenzoyl)amino]acetyl]amino]-2-methylpentanoic acid is sourced from PubChem (CID 120516977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).