(2S)-4-amino-2-[(1-methylpyrrole-3-carbonyl)amino]-4-oxobutanoic acid

C10H13N3O4 — CID 110834843

IUPAC(2S)-4-amino-2-[(1-methylpyrrole-3-carbonyl)amino]-4-oxobutanoic acid
SMILESCn1ccc(C(=O)N[C@@H](CC(N)=O)C(=O)O)c1
InChIInChI=1S/C10H13N3O4/c1-13-3-2-6(5-13)9(15)12-7(10(16)17)4-8(11)14/h2-3,5,7H,4H2,1H3,(H2,11,14)(H,12,15)(H,16,17)/t7-/m0/s1
InChIKeyAKBWXTXHDOFXKU-ZETCQYMHSA-N
MW239.23 g/mol
LogP-0.92
Rot. Bonds5

About (2S)-4-amino-2-[(1-methylpyrrole-3-carbonyl)amino]-4-oxobutanoic acid

(2S)-4-amino-2-[(1-methylpyrrole-3-carbonyl)amino]-4-oxobutanoic acid (PubChem CID 110834843) has the molecular formula C10H13N3O4 and a molecular weight of 239.23 g/mol. Its IUPAC name is (2S)-4-amino-2-[(1-methylpyrrole-3-carbonyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[(1-methylpyrrole-3-carbonyl)amino]-4-oxobutanoic acid
PubChem CID110834843
Molecular FormulaC10H13N3O4
Molecular Weight239.23 g/mol
Exact Mass239.09
IUPAC Name(2S)-4-amino-2-[(1-methylpyrrole-3-carbonyl)amino]-4-oxobutanoic acid
SMILESCn1ccc(C(=O)N[C@@H](CC(N)=O)C(=O)O)c1
InChIInChI=1S/C10H13N3O4/c1-13-3-2-6(5-13)9(15)12-7(10(16)17)4-8(11)14/h2-3,5,7H,4H2,1H3,(H2,11,14)(H,12,15)(H,16,17)/t7-/m0/s1
InChIKeyAKBWXTXHDOFXKU-ZETCQYMHSA-N
XLogP-0.92
TPSA114.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 5-0.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-4-amino-2-[(1-methylpyrrole-3-carbonyl)amino]-4-oxobutanoic 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)-5-amino-2-[(1-methylpyrrole-3-carbonyl)amino]-5-oxopentanoic acid
CID 110834835
(2S)-4-amino-4-oxo-2-(1H-pyrrole-3-carbonylamino)butanoic acid
CID 110834824
(2R)-4-amino-2-[(1-methylimidazole-4-carbonyl)amino]-4-oxobutanoic acid
CID 107971770
(2R)-4-amino-2-[(1-methylpyrazole-3-carbonyl)amino]-4-oxobutanoic acid
CID 107821158
4-amino-2-[(4-iodobenzoyl)amino]-4-oxobutanoic acid
CID 43084996
(2R)-4-amino-2-[(4-chlorobenzoyl)amino]-4-oxobutanoic acid
CID 7062801
4-amino-2-[(3-aminobenzoyl)amino]-4-oxobutanoic acid
CID 61156819
(2R)-4-amino-2-[(3,5-dibromobenzoyl)amino]-4-oxobutanoic acid
CID 114022564
(2S)-4-amino-2-[(4-fluoro-3-methylbenzoyl)amino]-4-oxobutanoic acid
CID 55230934
(2S)-4-amino-2-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]-4-oxobutanoic acid
CID 61142499
4-amino-2-[(3-methoxycarbonylbenzoyl)amino]-4-oxobutanoic acid
CID 108799677
4-amino-2-[(3-fluorobenzoyl)amino]-4-oxobutanoic acid
CID 16772747

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[(1-methylpyrrole-3-carbonyl)amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[(1-methylpyrrole-3-carbonyl)amino]-4-oxobutanoic acid (CID 110834843) is (2S)-4-amino-2-[(1-methylpyrrole-3-carbonyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[(1-methylpyrrole-3-carbonyl)amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[(1-methylpyrrole-3-carbonyl)amino]-4-oxobutanoic acid is Cn1ccc(C(=O)N[C@@H](CC(N)=O)C(=O)O)c1.
What is the InChIKey of (2S)-4-amino-2-[(1-methylpyrrole-3-carbonyl)amino]-4-oxobutanoic acid?
The InChIKey is AKBWXTXHDOFXKU-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H13N3O4/c1-13-3-2-6(5-13)9(15)12-7(10(16)17)4-8(11)14/h2-3,5,7H,4H2,1H3,(H2,11,14)(H,12,15)(H,16,17)/t7-/m0/s1.
What are the key properties of (2S)-4-amino-2-[(1-methylpyrrole-3-carbonyl)amino]-4-oxobutanoic acid?
(2S)-4-amino-2-[(1-methylpyrrole-3-carbonyl)amino]-4-oxobutanoic acid has a molecular weight of 239.23 g/mol, XLogP of -0.92, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[(1-methylpyrrole-3-carbonyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 110834843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).