(2S)-4-amino-2-[bromo(propanoyl)amino]-4-oxobutanoic acid

C7H11BrN2O4 — CID 88680879

IUPAC(2S)-4-amino-2-[bromo(propanoyl)amino]-4-oxobutanoic acid
SMILESCCC(=O)N(Br)[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C7H11BrN2O4/c1-2-6(12)10(8)4(7(13)14)3-5(9)11/h4H,2-3H2,1H3,(H2,9,11)(H,13,14)/t4-/m0/s1
InChIKeyCFGDSQOMDDVKPQ-BYPYZUCNSA-N
MW267.08 g/mol
LogP-0.14
Rot. Bonds5

About (2S)-4-amino-2-[bromo(propanoyl)amino]-4-oxobutanoic acid

(2S)-4-amino-2-[bromo(propanoyl)amino]-4-oxobutanoic acid (PubChem CID 88680879) has the molecular formula C7H11BrN2O4 and a molecular weight of 267.08 g/mol. Its IUPAC name is (2S)-4-amino-2-[bromo(propanoyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[bromo(propanoyl)amino]-4-oxobutanoic acid
PubChem CID88680879
Molecular FormulaC7H11BrN2O4
Molecular Weight267.08 g/mol
Exact Mass265.99
IUPAC Name(2S)-4-amino-2-[bromo(propanoyl)amino]-4-oxobutanoic acid
SMILESCCC(=O)N(Br)[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C7H11BrN2O4/c1-2-6(12)10(8)4(7(13)14)3-5(9)11/h4H,2-3H2,1H3,(H2,9,11)(H,13,14)/t4-/m0/s1
InChIKeyCFGDSQOMDDVKPQ-BYPYZUCNSA-N
XLogP-0.14
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.08
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-amino-2-[carboxy(methyl)amino]-4-oxobutanoic acid
CID 175100388
4-amino-2-(dichloroamino)-4-oxobutanoic acid
CID 87518642
(2S)-4-amino-2-[di(octadecanoyl)amino]-4-oxobutanoic acid
CID 141234039
4-amino-2-(N-methylanilino)-4-oxobutanoic acid
CID 175035454
2-[ethyl(hydroxy)amino]butanediamide
CID 87074702
2-[bis(2-amino-2-oxoethyl)amino]pentanoic acid
CID 83041188
(2S)-2-[bis(carboxymethyl)amino]butanoic acid
CID 18664115
2-[bis(carboxymethyl)amino]butanoic acid
CID 22935674
N-bromo-N-methylpropanamide
CID 123781354
CID 175765431
CID 175765431
CID 175765427
CID 175765427
4-methyl-2-[propanoyl(sulfanyl)amino]pentanoic acid
CID 87491523

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[bromo(propanoyl)amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[bromo(propanoyl)amino]-4-oxobutanoic acid (CID 88680879) is (2S)-4-amino-2-[bromo(propanoyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[bromo(propanoyl)amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[bromo(propanoyl)amino]-4-oxobutanoic acid is CCC(=O)N(Br)[C@@H](CC(N)=O)C(=O)O.
What is the InChIKey of (2S)-4-amino-2-[bromo(propanoyl)amino]-4-oxobutanoic acid?
The InChIKey is CFGDSQOMDDVKPQ-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H11BrN2O4/c1-2-6(12)10(8)4(7(13)14)3-5(9)11/h4H,2-3H2,1H3,(H2,9,11)(H,13,14)/t4-/m0/s1.
What are the key properties of (2S)-4-amino-2-[bromo(propanoyl)amino]-4-oxobutanoic acid?
(2S)-4-amino-2-[bromo(propanoyl)amino]-4-oxobutanoic acid has a molecular weight of 267.08 g/mol, XLogP of -0.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[bromo(propanoyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 88680879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).