(2S)-3,3-dimethyl-2-[(1-methylpyrazole-4-carbonyl)amino]butanoic acid

C11H17N3O3 — CID 61143521

IUPAC(2S)-3,3-dimethyl-2-[(1-methylpyrazole-4-carbonyl)amino]butanoic acid
SMILESCn1cc(C(=O)N[C@H](C(=O)O)C(C)(C)C)cn1
InChIInChI=1S/C11H17N3O3/c1-11(2,3)8(10(16)17)13-9(15)7-5-12-14(4)6-7/h5-6,8H,1-4H3,(H,13,15)(H,16,17)/t8-/m1/s1
InChIKeyATTSJVDNXNSGJV-MRVPVSSYSA-N
MW239.27 g/mol
LogP0.65
Rot. Bonds3

About (2S)-3,3-dimethyl-2-[(1-methylpyrazole-4-carbonyl)amino]butanoic acid

(2S)-3,3-dimethyl-2-[(1-methylpyrazole-4-carbonyl)amino]butanoic acid (PubChem CID 61143521) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-[(1-methylpyrazole-4-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-[(1-methylpyrazole-4-carbonyl)amino]butanoic acid
PubChem CID61143521
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name(2S)-3,3-dimethyl-2-[(1-methylpyrazole-4-carbonyl)amino]butanoic acid
SMILESCn1cc(C(=O)N[C@H](C(=O)O)C(C)(C)C)cn1
InChIInChI=1S/C11H17N3O3/c1-11(2,3)8(10(16)17)13-9(15)7-5-12-14(4)6-7/h5-6,8H,1-4H3,(H,13,15)(H,16,17)/t8-/m1/s1
InChIKeyATTSJVDNXNSGJV-MRVPVSSYSA-N
XLogP0.65
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-3,3-dimethyl-2-[(1-methylpyrazole-4-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-[(1-methylpyrazole-4-carbonyl)amino]butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-[(1-methylpyrazole-4-carbonyl)amino]butanoic acid (CID 61143521) is (2S)-3,3-dimethyl-2-[(1-methylpyrazole-4-carbonyl)amino]butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-[(1-methylpyrazole-4-carbonyl)amino]butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-[(1-methylpyrazole-4-carbonyl)amino]butanoic acid is Cn1cc(C(=O)N[C@H](C(=O)O)C(C)(C)C)cn1.
What is the InChIKey of (2S)-3,3-dimethyl-2-[(1-methylpyrazole-4-carbonyl)amino]butanoic acid?
The InChIKey is ATTSJVDNXNSGJV-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-11(2,3)8(10(16)17)13-9(15)7-5-12-14(4)6-7/h5-6,8H,1-4H3,(H,13,15)(H,16,17)/t8-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-[(1-methylpyrazole-4-carbonyl)amino]butanoic acid?
(2S)-3,3-dimethyl-2-[(1-methylpyrazole-4-carbonyl)amino]butanoic acid has a molecular weight of 239.27 g/mol, XLogP of 0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-[(1-methylpyrazole-4-carbonyl)amino]butanoic acid is sourced from PubChem (CID 61143521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).