(2S)-3,3-dimethyl-2-[(2-methyl-3-oxo-1H-pyrazole-5-carbonyl)amino]butanoic acid

C11H17N3O4 — CID 166392918

IUPAC(2S)-3,3-dimethyl-2-[(2-methyl-3-oxo-1H-pyrazole-5-carbonyl)amino]butanoic acid
SMILESCn1[nH]c(C(=O)N[C@H](C(=O)O)C(C)(C)C)cc1=O
InChIInChI=1S/C11H17N3O4/c1-11(2,3)8(10(17)18)12-9(16)6-5-7(15)14(4)13-6/h5,8,13H,1-4H3,(H,12,16)(H,17,18)/t8-/m1/s1
InChIKeyPUSCFAQNRLMKMY-MRVPVSSYSA-N
MW255.27 g/mol
LogP-0.06
Rot. Bonds3

About (2S)-3,3-dimethyl-2-[(2-methyl-3-oxo-1H-pyrazole-5-carbonyl)amino]butanoic acid

(2S)-3,3-dimethyl-2-[(2-methyl-3-oxo-1H-pyrazole-5-carbonyl)amino]butanoic acid (PubChem CID 166392918) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-[(2-methyl-3-oxo-1H-pyrazole-5-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-[(2-methyl-3-oxo-1H-pyrazole-5-carbonyl)amino]butanoic acid
PubChem CID166392918
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name(2S)-3,3-dimethyl-2-[(2-methyl-3-oxo-1H-pyrazole-5-carbonyl)amino]butanoic acid
SMILESCn1[nH]c(C(=O)N[C@H](C(=O)O)C(C)(C)C)cc1=O
InChIInChI=1S/C11H17N3O4/c1-11(2,3)8(10(17)18)12-9(16)6-5-7(15)14(4)13-6/h5,8,13H,1-4H3,(H,12,16)(H,17,18)/t8-/m1/s1
InChIKeyPUSCFAQNRLMKMY-MRVPVSSYSA-N
XLogP-0.06
TPSA104.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-3,3-dimethyl-2-[(2-methyl-3-oxo-1H-pyrazole-5-carbonyl)amino]butanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-[(2-methyl-3-oxo-1H-pyrazole-5-carbonyl)amino]butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-[(2-methyl-3-oxo-1H-pyrazole-5-carbonyl)amino]butanoic acid (CID 166392918) is (2S)-3,3-dimethyl-2-[(2-methyl-3-oxo-1H-pyrazole-5-carbonyl)amino]butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-[(2-methyl-3-oxo-1H-pyrazole-5-carbonyl)amino]butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-[(2-methyl-3-oxo-1H-pyrazole-5-carbonyl)amino]butanoic acid is Cn1[nH]c(C(=O)N[C@H](C(=O)O)C(C)(C)C)cc1=O.
What is the InChIKey of (2S)-3,3-dimethyl-2-[(2-methyl-3-oxo-1H-pyrazole-5-carbonyl)amino]butanoic acid?
The InChIKey is PUSCFAQNRLMKMY-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-11(2,3)8(10(17)18)12-9(16)6-5-7(15)14(4)13-6/h5,8,13H,1-4H3,(H,12,16)(H,17,18)/t8-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-[(2-methyl-3-oxo-1H-pyrazole-5-carbonyl)amino]butanoic acid?
(2S)-3,3-dimethyl-2-[(2-methyl-3-oxo-1H-pyrazole-5-carbonyl)amino]butanoic acid has a molecular weight of 255.27 g/mol, XLogP of -0.06, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-[(2-methyl-3-oxo-1H-pyrazole-5-carbonyl)amino]butanoic acid is sourced from PubChem (CID 166392918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).