(2S)-2-amino-3-[[(2S)-4-amino-2-bromo-4-oxobutanoyl]amino]propanoic acid

C7H12BrN3O4 — CID 10468960

IUPAC(2S)-2-amino-3-[[(2S)-4-amino-2-bromo-4-oxobutanoyl]amino]propanoic acid
SMILESNC(=O)C[C@H](Br)C(=O)NC[C@H](N)C(=O)O
InChIInChI=1S/C7H12BrN3O4/c8-3(1-5(10)12)6(13)11-2-4(9)7(14)15/h3-4H,1-2,9H2,(H2,10,12)(H,11,13)(H,14,15)/t3-,4-/m0/s1
InChIKeyRSOFJWNTWIKUHA-IMJSIDKUSA-N
MW282.09 g/mol
LogP-1.85
Rot. Bonds6

About (2S)-2-amino-3-[[(2S)-4-amino-2-bromo-4-oxobutanoyl]amino]propanoic acid

(2S)-2-amino-3-[[(2S)-4-amino-2-bromo-4-oxobutanoyl]amino]propanoic acid (PubChem CID 10468960) has the molecular formula C7H12BrN3O4 and a molecular weight of 282.09 g/mol. Its IUPAC name is (2S)-2-amino-3-[[(2S)-4-amino-2-bromo-4-oxobutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[[(2S)-4-amino-2-bromo-4-oxobutanoyl]amino]propanoic acid
PubChem CID10468960
Molecular FormulaC7H12BrN3O4
Molecular Weight282.09 g/mol
Exact Mass281.00
IUPAC Name(2S)-2-amino-3-[[(2S)-4-amino-2-bromo-4-oxobutanoyl]amino]propanoic acid
SMILESNC(=O)C[C@H](Br)C(=O)NC[C@H](N)C(=O)O
InChIInChI=1S/C7H12BrN3O4/c8-3(1-5(10)12)6(13)11-2-4(9)7(14)15/h3-4H,1-2,9H2,(H2,10,12)(H,11,13)(H,14,15)/t3-,4-/m0/s1
InChIKeyRSOFJWNTWIKUHA-IMJSIDKUSA-N
XLogP-1.85
TPSA135.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.09
LogP ≤ 5-1.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-3-[[(2S)-4-amino-2-bromo-4-oxobutanoyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-3-(carbamoylamino)propanoic acid;hydrochloride
CID 24854389
3-[(2,4-diamino-4-oxobutanoyl)amino]-2-hydroxypropanoic acid
CID 66168013
bis(2,4-diamino-4-oxobutanoic acid);palladium
CID 3531876
(2R)-2,4-diamino-4-oxobutanoic acid;hydrochloride
CID 135331136
(2S)-2-amino-3-[(2-amino-3-hydroxybutanoyl)amino]propanoic acid
CID 155095224
2-amino-N-(2,2-dihydroxyethyl)butanediamide
CID 154111575
2-[[(2,4-diamino-4-oxobutanoyl)amino]methyl]butanoic acid
CID 65224539
2-[[(2,4-diamino-4-oxobutanoyl)amino]methyl]-3-methylbutanoic acid
CID 65224533
magnesium;(2S)-2,4-diamino-4-oxobutanoic acid;hydride
CID 174719447
2-amino-3-[(2-aminoacetyl)amino]propanoic acid
CID 14721793
(2S)-2-amino-3-(3-methylbutanoylamino)propanoic acid
CID 169059714
2-amino-3-(3-aminobutanoylamino)propanoic acid
CID 123589303

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[[(2S)-4-amino-2-bromo-4-oxobutanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[[(2S)-4-amino-2-bromo-4-oxobutanoyl]amino]propanoic acid (CID 10468960) is (2S)-2-amino-3-[[(2S)-4-amino-2-bromo-4-oxobutanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[[(2S)-4-amino-2-bromo-4-oxobutanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[[(2S)-4-amino-2-bromo-4-oxobutanoyl]amino]propanoic acid is NC(=O)C[C@H](Br)C(=O)NC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[[(2S)-4-amino-2-bromo-4-oxobutanoyl]amino]propanoic acid?
The InChIKey is RSOFJWNTWIKUHA-IMJSIDKUSA-N. The full InChI is InChI=1S/C7H12BrN3O4/c8-3(1-5(10)12)6(13)11-2-4(9)7(14)15/h3-4H,1-2,9H2,(H2,10,12)(H,11,13)(H,14,15)/t3-,4-/m0/s1.
What are the key properties of (2S)-2-amino-3-[[(2S)-4-amino-2-bromo-4-oxobutanoyl]amino]propanoic acid?
(2S)-2-amino-3-[[(2S)-4-amino-2-bromo-4-oxobutanoyl]amino]propanoic acid has a molecular weight of 282.09 g/mol, XLogP of -1.85, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[[(2S)-4-amino-2-bromo-4-oxobutanoyl]amino]propanoic acid is sourced from PubChem (CID 10468960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).