(2S)-4-[(5-amino-2-bromobenzoyl)amino]-2-hydroxybutanoic acid

C11H13BrN2O4 — CID 114006881

IUPAC(2S)-4-[(5-amino-2-bromobenzoyl)amino]-2-hydroxybutanoic acid
SMILESNc1ccc(Br)c(C(=O)NCC[C@H](O)C(=O)O)c1
InChIInChI=1S/C11H13BrN2O4/c12-8-2-1-6(13)5-7(8)10(16)14-4-3-9(15)11(17)18/h1-2,5,9,15H,3-4,13H2,(H,14,16)(H,17,18)/t9-/m0/s1
InChIKeyCJRFOTMHBRBIRU-VIFPVBQESA-N
MW317.14 g/mol
LogP0.60
Rot. Bonds5

About (2S)-4-[(5-amino-2-bromobenzoyl)amino]-2-hydroxybutanoic acid

(2S)-4-[(5-amino-2-bromobenzoyl)amino]-2-hydroxybutanoic acid (PubChem CID 114006881) has the molecular formula C11H13BrN2O4 and a molecular weight of 317.14 g/mol. Its IUPAC name is (2S)-4-[(5-amino-2-bromobenzoyl)amino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-4-[(5-amino-2-bromobenzoyl)amino]-2-hydroxybutanoic acid
PubChem CID114006881
Molecular FormulaC11H13BrN2O4
Molecular Weight317.14 g/mol
Exact Mass316.01
IUPAC Name(2S)-4-[(5-amino-2-bromobenzoyl)amino]-2-hydroxybutanoic acid
SMILESNc1ccc(Br)c(C(=O)NCC[C@H](O)C(=O)O)c1
InChIInChI=1S/C11H13BrN2O4/c12-8-2-1-6(13)5-7(8)10(16)14-4-3-9(15)11(17)18/h1-2,5,9,15H,3-4,13H2,(H,14,16)(H,17,18)/t9-/m0/s1
InChIKeyCJRFOTMHBRBIRU-VIFPVBQESA-N
XLogP0.60
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-[(4-amino-2-methoxybenzoyl)amino]-2-hydroxybutanoic acid
CID 107836361
4-[(4-amino-2-methoxybenzoyl)amino]-2-hydroxybutanoic acid
CID 107836071
6-[(5-amino-2-bromobenzoyl)amino]-4-ethylhexanoic acid
CID 115297367
5-amino-2-bromo-N-[(2R)-2-hydroxypropyl]benzamide
CID 107211065
4-[(2-amino-5-fluorobenzoyl)amino]-2-hydroxybutanoic acid
CID 107836100
4-[(2-amino-5-methylbenzoyl)amino]-2-hydroxybutanoic acid
CID 107836086
(2S)-4-[(4-bromo-2-chlorobenzoyl)amino]-2-hydroxybutanoic acid
CID 114006650
4-[(4-bromo-3-chlorobenzoyl)amino]-2-hydroxybutanoic acid
CID 107832355
4-[(3-bromo-2-chlorobenzoyl)amino]-2-hydroxybutanoic acid
CID 114006274
5-amino-2-bromo-N-hex-5-ynylbenzamide
CID 114158305
5-amino-2-bromo-N-(2,3-dimethylbutyl)benzamide
CID 64568794
5-amino-2-bromo-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 62634342

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(5-amino-2-bromobenzoyl)amino]-2-hydroxybutanoic acid?
The IUPAC name of (2S)-4-[(5-amino-2-bromobenzoyl)amino]-2-hydroxybutanoic acid (CID 114006881) is (2S)-4-[(5-amino-2-bromobenzoyl)amino]-2-hydroxybutanoic acid.
What is the SMILES notation for (2S)-4-[(5-amino-2-bromobenzoyl)amino]-2-hydroxybutanoic acid?
The canonical SMILES for (2S)-4-[(5-amino-2-bromobenzoyl)amino]-2-hydroxybutanoic acid is Nc1ccc(Br)c(C(=O)NCC[C@H](O)C(=O)O)c1.
What is the InChIKey of (2S)-4-[(5-amino-2-bromobenzoyl)amino]-2-hydroxybutanoic acid?
The InChIKey is CJRFOTMHBRBIRU-VIFPVBQESA-N. The full InChI is InChI=1S/C11H13BrN2O4/c12-8-2-1-6(13)5-7(8)10(16)14-4-3-9(15)11(17)18/h1-2,5,9,15H,3-4,13H2,(H,14,16)(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-4-[(5-amino-2-bromobenzoyl)amino]-2-hydroxybutanoic acid?
(2S)-4-[(5-amino-2-bromobenzoyl)amino]-2-hydroxybutanoic acid has a molecular weight of 317.14 g/mol, XLogP of 0.60, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(5-amino-2-bromobenzoyl)amino]-2-hydroxybutanoic acid is sourced from PubChem (CID 114006881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).