(2R)-2-[(5-amino-2-bromobenzoyl)amino]-4-methylpentanoic acid

C13H17BrN2O3 — CID 115297303

IUPAC(2R)-2-[(5-amino-2-bromobenzoyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(=O)c1cc(N)ccc1Br)C(=O)O
InChIInChI=1S/C13H17BrN2O3/c1-7(2)5-11(13(18)19)16-12(17)9-6-8(15)3-4-10(9)14/h3-4,6-7,11H,5,15H2,1-2H3,(H,16,17)(H,18,19)/t11-/m1/s1
InChIKeySJRAIXBBJCSLBS-LLVKDONJSA-N
MW329.19 g/mol
LogP2.26
Rot. Bonds5

About (2R)-2-[(5-amino-2-bromobenzoyl)amino]-4-methylpentanoic acid

(2R)-2-[(5-amino-2-bromobenzoyl)amino]-4-methylpentanoic acid (PubChem CID 115297303) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is (2R)-2-[(5-amino-2-bromobenzoyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(5-amino-2-bromobenzoyl)amino]-4-methylpentanoic acid
PubChem CID115297303
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name(2R)-2-[(5-amino-2-bromobenzoyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(=O)c1cc(N)ccc1Br)C(=O)O
InChIInChI=1S/C13H17BrN2O3/c1-7(2)5-11(13(18)19)16-12(17)9-6-8(15)3-4-10(9)14/h3-4,6-7,11H,5,15H2,1-2H3,(H,16,17)(H,18,19)/t11-/m1/s1
InChIKeySJRAIXBBJCSLBS-LLVKDONJSA-N
XLogP2.26
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(2,5-dibromobenzoyl)amino]-4-methylpentanoic acid
CID 104916277
(2R)-2-[(4-aminobenzoyl)amino]-4-methylpentanoic acid
CID 78975427
(2S)-2-[(2-amino-5-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 115412933
5-amino-2-bromo-N-[(2S)-1-hydroxybutan-2-yl]benzamide
CID 107211516
5-amino-2-bromo-N-[(2R)-2-hydroxypropyl]benzamide
CID 107211065
2-[(4-bromo-2-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 115368583
2-[(2,5-dihydroxybenzoyl)amino]-4-methylpentanoic acid
CID 23191955
5-amino-2-bromo-N-(2,3-dimethylbutyl)benzamide
CID 64568794
(2S)-2-[(3-bromo-4-chlorobenzoyl)amino]-4-methylpentanoic acid
CID 114025710
5-amino-2-bromo-N-octan-4-ylbenzamide
CID 106021624
(2S)-4-amino-2-[(2-bromo-5-methylbenzoyl)amino]-4-oxobutanoic acid
CID 81109716
5-amino-2-bromo-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide
CID 115297455

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-amino-2-bromobenzoyl)amino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[(5-amino-2-bromobenzoyl)amino]-4-methylpentanoic acid (CID 115297303) is (2R)-2-[(5-amino-2-bromobenzoyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[(5-amino-2-bromobenzoyl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[(5-amino-2-bromobenzoyl)amino]-4-methylpentanoic acid is CC(C)C[C@@H](NC(=O)c1cc(N)ccc1Br)C(=O)O.
What is the InChIKey of (2R)-2-[(5-amino-2-bromobenzoyl)amino]-4-methylpentanoic acid?
The InChIKey is SJRAIXBBJCSLBS-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-7(2)5-11(13(18)19)16-12(17)9-6-8(15)3-4-10(9)14/h3-4,6-7,11H,5,15H2,1-2H3,(H,16,17)(H,18,19)/t11-/m1/s1.
What are the key properties of (2R)-2-[(5-amino-2-bromobenzoyl)amino]-4-methylpentanoic acid?
(2R)-2-[(5-amino-2-bromobenzoyl)amino]-4-methylpentanoic acid has a molecular weight of 329.19 g/mol, XLogP of 2.26, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-amino-2-bromobenzoyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 115297303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).