(2S)-2-[(1-cyclohexylpyrazole-4-carbonyl)amino]-3,3-dimethylbutanoic acid

C16H25N3O3 — CID 97069985

IUPAC(2S)-2-[(1-cyclohexylpyrazole-4-carbonyl)amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NC(=O)c1cnn(C2CCCCC2)c1)C(=O)O
InChIInChI=1S/C16H25N3O3/c1-16(2,3)13(15(21)22)18-14(20)11-9-17-19(10-11)12-7-5-4-6-8-12/h9-10,12-13H,4-8H2,1-3H3,(H,18,20)(H,21,22)/t13-/m1/s1
InChIKeyCDGIVBGYDMKIBR-CYBMUJFWSA-N
MW307.39 g/mol
LogP2.62
Rot. Bonds4

About (2S)-2-[(1-cyclohexylpyrazole-4-carbonyl)amino]-3,3-dimethylbutanoic acid

(2S)-2-[(1-cyclohexylpyrazole-4-carbonyl)amino]-3,3-dimethylbutanoic acid (PubChem CID 97069985) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is (2S)-2-[(1-cyclohexylpyrazole-4-carbonyl)amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1-cyclohexylpyrazole-4-carbonyl)amino]-3,3-dimethylbutanoic acid
PubChem CID97069985
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name(2S)-2-[(1-cyclohexylpyrazole-4-carbonyl)amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NC(=O)c1cnn(C2CCCCC2)c1)C(=O)O
InChIInChI=1S/C16H25N3O3/c1-16(2,3)13(15(21)22)18-14(20)11-9-17-19(10-11)12-7-5-4-6-8-12/h9-10,12-13H,4-8H2,1-3H3,(H,18,20)(H,21,22)/t13-/m1/s1
InChIKeyCDGIVBGYDMKIBR-CYBMUJFWSA-N
XLogP2.62
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-cyclohexylpyrazole-4-carbonyl)amino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[(1-cyclohexylpyrazole-4-carbonyl)amino]-3,3-dimethylbutanoic acid (CID 97069985) is (2S)-2-[(1-cyclohexylpyrazole-4-carbonyl)amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[(1-cyclohexylpyrazole-4-carbonyl)amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[(1-cyclohexylpyrazole-4-carbonyl)amino]-3,3-dimethylbutanoic acid is CC(C)(C)[C@H](NC(=O)c1cnn(C2CCCCC2)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(1-cyclohexylpyrazole-4-carbonyl)amino]-3,3-dimethylbutanoic acid?
The InChIKey is CDGIVBGYDMKIBR-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-16(2,3)13(15(21)22)18-14(20)11-9-17-19(10-11)12-7-5-4-6-8-12/h9-10,12-13H,4-8H2,1-3H3,(H,18,20)(H,21,22)/t13-/m1/s1.
What are the key properties of (2S)-2-[(1-cyclohexylpyrazole-4-carbonyl)amino]-3,3-dimethylbutanoic acid?
(2S)-2-[(1-cyclohexylpyrazole-4-carbonyl)amino]-3,3-dimethylbutanoic acid has a molecular weight of 307.39 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-cyclohexylpyrazole-4-carbonyl)amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 97069985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).