(2S)-4-amino-2-[(1-methylpyrazol-3-yl)carbamoylamino]-4-oxobutanoic acid

C9H13N5O4 — CID 63717738

IUPAC(2S)-4-amino-2-[(1-methylpyrazol-3-yl)carbamoylamino]-4-oxobutanoic acid
SMILESCn1ccc(NC(=O)N[C@@H](CC(N)=O)C(=O)O)n1
InChIInChI=1S/C9H13N5O4/c1-14-3-2-7(13-14)12-9(18)11-5(8(16)17)4-6(10)15/h2-3,5H,4H2,1H3,(H2,10,15)(H,16,17)(H2,11,12,13,18)/t5-/m0/s1
InChIKeyHLHIUTHGNFXYPR-YFKPBYRVSA-N
MW255.23 g/mol
LogP-1.13
Rot. Bonds5

About (2S)-4-amino-2-[(1-methylpyrazol-3-yl)carbamoylamino]-4-oxobutanoic acid

(2S)-4-amino-2-[(1-methylpyrazol-3-yl)carbamoylamino]-4-oxobutanoic acid (PubChem CID 63717738) has the molecular formula C9H13N5O4 and a molecular weight of 255.23 g/mol. Its IUPAC name is (2S)-4-amino-2-[(1-methylpyrazol-3-yl)carbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[(1-methylpyrazol-3-yl)carbamoylamino]-4-oxobutanoic acid
PubChem CID63717738
Molecular FormulaC9H13N5O4
Molecular Weight255.23 g/mol
Exact Mass255.10
IUPAC Name(2S)-4-amino-2-[(1-methylpyrazol-3-yl)carbamoylamino]-4-oxobutanoic acid
SMILESCn1ccc(NC(=O)N[C@@H](CC(N)=O)C(=O)O)n1
InChIInChI=1S/C9H13N5O4/c1-14-3-2-7(13-14)12-9(18)11-5(8(16)17)4-6(10)15/h2-3,5H,4H2,1H3,(H2,10,15)(H,16,17)(H2,11,12,13,18)/t5-/m0/s1
InChIKeyHLHIUTHGNFXYPR-YFKPBYRVSA-N
XLogP-1.13
TPSA139.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 5-1.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(1-methylpyrazol-3-yl)carbamoylamino]-3-phenylpropanoic acid
CID 104902353
(2R)-4-amino-2-[(1-methylpyrazole-3-carbonyl)amino]-4-oxobutanoic acid
CID 107821158
(2R)-2-[(1-methylpyrazol-3-yl)carbamoylamino]-2-phenylacetic acid
CID 61206380
2-methyl-4-[(1-methylpyrazol-3-yl)carbamoylamino]butanoic acid
CID 80540855
4-amino-4-oxo-2-(phenylcarbamoylamino)butanoic acid
CID 16772019
2-methyl-2-[(1-methylpyrazol-3-yl)carbamoylamino]butanoic acid
CID 79801340
(2R)-4-amino-2-[(2,6-dimethylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107825937
(2R)-4-amino-4-oxo-2-[(2-propan-2-ylphenyl)carbamoylamino]butanoic acid
CID 107825672
2-[(1-methylpyrazol-3-yl)methylcarbamoylamino]butanedioic acid
CID 82874207
(2R)-3-hydroxy-2-[(1-propan-2-ylpyrazol-3-yl)carbamoylamino]propanoic acid
CID 114251144
4-amino-4-oxo-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]butanoic acid
CID 62904110
(2S)-4-amino-4-oxo-2-(pyrimidin-2-ylcarbamoylamino)butanoic acid
CID 63714897

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[(1-methylpyrazol-3-yl)carbamoylamino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[(1-methylpyrazol-3-yl)carbamoylamino]-4-oxobutanoic acid (CID 63717738) is (2S)-4-amino-2-[(1-methylpyrazol-3-yl)carbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[(1-methylpyrazol-3-yl)carbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[(1-methylpyrazol-3-yl)carbamoylamino]-4-oxobutanoic acid is Cn1ccc(NC(=O)N[C@@H](CC(N)=O)C(=O)O)n1.
What is the InChIKey of (2S)-4-amino-2-[(1-methylpyrazol-3-yl)carbamoylamino]-4-oxobutanoic acid?
The InChIKey is HLHIUTHGNFXYPR-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H13N5O4/c1-14-3-2-7(13-14)12-9(18)11-5(8(16)17)4-6(10)15/h2-3,5H,4H2,1H3,(H2,10,15)(H,16,17)(H2,11,12,13,18)/t5-/m0/s1.
What are the key properties of (2S)-4-amino-2-[(1-methylpyrazol-3-yl)carbamoylamino]-4-oxobutanoic acid?
(2S)-4-amino-2-[(1-methylpyrazol-3-yl)carbamoylamino]-4-oxobutanoic acid has a molecular weight of 255.23 g/mol, XLogP of -1.13, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[(1-methylpyrazol-3-yl)carbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 63717738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).