(2S)-2-[(5-tert-butyl-1H-pyrazole-3-carbonyl)amino]-3-methylbutanoic acid

C13H21N3O3 — CID 110835220

IUPAC(2S)-2-[(5-tert-butyl-1H-pyrazole-3-carbonyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1cc(C(C)(C)C)[nH]n1)C(=O)O
InChIInChI=1S/C13H21N3O3/c1-7(2)10(12(18)19)14-11(17)8-6-9(16-15-8)13(3,4)5/h6-7,10H,1-5H3,(H,14,17)(H,15,16)(H,18,19)/t10-/m0/s1
InChIKeyYJBFLOOQXNLPAW-JTQLQIEISA-N
MW267.33 g/mol
LogP1.55
Rot. Bonds4

About (2S)-2-[(5-tert-butyl-1H-pyrazole-3-carbonyl)amino]-3-methylbutanoic acid

(2S)-2-[(5-tert-butyl-1H-pyrazole-3-carbonyl)amino]-3-methylbutanoic acid (PubChem CID 110835220) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is (2S)-2-[(5-tert-butyl-1H-pyrazole-3-carbonyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-tert-butyl-1H-pyrazole-3-carbonyl)amino]-3-methylbutanoic acid
PubChem CID110835220
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name(2S)-2-[(5-tert-butyl-1H-pyrazole-3-carbonyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1cc(C(C)(C)C)[nH]n1)C(=O)O
InChIInChI=1S/C13H21N3O3/c1-7(2)10(12(18)19)14-11(17)8-6-9(16-15-8)13(3,4)5/h6-7,10H,1-5H3,(H,14,17)(H,15,16)(H,18,19)/t10-/m0/s1
InChIKeyYJBFLOOQXNLPAW-JTQLQIEISA-N
XLogP1.55
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-methyl-2-[(5-methyl-1H-pyrazole-3-carbonyl)amino]butanoic acid
CID 79011182
(2S)-3-methyl-2-[(5-propyl-1H-pyrazole-3-carbonyl)amino]butanoic acid
CID 97209644
2-[(5-tert-butyl-1H-pyrazole-3-carbonyl)amino]acetic acid
CID 110835219
2-[(5-tert-butyl-1H-pyrazole-3-carbonyl)amino]-2-cyclopropylpropanoic acid
CID 75516537
5-tert-butyl-N-prop-2-enyl-1H-pyrazole-3-carboxamide
CID 110848079
5-tert-butyl-N-cyclopentyl-1H-pyrazole-3-carboxamide
CID 110848665
N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide
CID 95615872
5-tert-butyl-N-[(2R)-3-methyl-1-(2-oxo-1,3-benzoxazol-3-yl)butan-2-yl]-1H-pyrazole-3-carboxamide
CID 95791961
3-methyl-2-[[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]amino]butanoic acid
CID 119170236
(2R)-2-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-methylbutanoic acid
CID 119369536
3-[(5-tert-butyl-1H-pyrazole-3-carbonyl)-(2-methylpropyl)amino]propanoic acid
CID 119190641
N-(3-aminocyclobutyl)-5-tert-butyl-1H-pyrazole-3-carboxamide;hydrochloride
CID 175943351

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-tert-butyl-1H-pyrazole-3-carbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(5-tert-butyl-1H-pyrazole-3-carbonyl)amino]-3-methylbutanoic acid (CID 110835220) is (2S)-2-[(5-tert-butyl-1H-pyrazole-3-carbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(5-tert-butyl-1H-pyrazole-3-carbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(5-tert-butyl-1H-pyrazole-3-carbonyl)amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)c1cc(C(C)(C)C)[nH]n1)C(=O)O.
What is the InChIKey of (2S)-2-[(5-tert-butyl-1H-pyrazole-3-carbonyl)amino]-3-methylbutanoic acid?
The InChIKey is YJBFLOOQXNLPAW-JTQLQIEISA-N. The full InChI is InChI=1S/C13H21N3O3/c1-7(2)10(12(18)19)14-11(17)8-6-9(16-15-8)13(3,4)5/h6-7,10H,1-5H3,(H,14,17)(H,15,16)(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-2-[(5-tert-butyl-1H-pyrazole-3-carbonyl)amino]-3-methylbutanoic acid?
(2S)-2-[(5-tert-butyl-1H-pyrazole-3-carbonyl)amino]-3-methylbutanoic acid has a molecular weight of 267.33 g/mol, XLogP of 1.55, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-tert-butyl-1H-pyrazole-3-carbonyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 110835220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).