(2S)-3-[(1-tert-butyl-5-methylpyrazole-3-carbonyl)amino]-2-methylpropanoic acid

C13H21N3O3 — CID 97324548

IUPAC(2S)-3-[(1-tert-butyl-5-methylpyrazole-3-carbonyl)amino]-2-methylpropanoic acid
SMILESCc1cc(C(=O)NC[C@H](C)C(=O)O)nn1C(C)(C)C
InChIInChI=1S/C13H21N3O3/c1-8(12(18)19)7-14-11(17)10-6-9(2)16(15-10)13(3,4)5/h6,8H,7H2,1-5H3,(H,14,17)(H,18,19)/t8-/m0/s1
InChIKeyRTNNIFVVHSCEAJ-QMMMGPOBSA-N
MW267.33 g/mol
LogP1.40
Rot. Bonds4

About (2S)-3-[(1-tert-butyl-5-methylpyrazole-3-carbonyl)amino]-2-methylpropanoic acid

(2S)-3-[(1-tert-butyl-5-methylpyrazole-3-carbonyl)amino]-2-methylpropanoic acid (PubChem CID 97324548) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is (2S)-3-[(1-tert-butyl-5-methylpyrazole-3-carbonyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[(1-tert-butyl-5-methylpyrazole-3-carbonyl)amino]-2-methylpropanoic acid
PubChem CID97324548
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name(2S)-3-[(1-tert-butyl-5-methylpyrazole-3-carbonyl)amino]-2-methylpropanoic acid
SMILESCc1cc(C(=O)NC[C@H](C)C(=O)O)nn1C(C)(C)C
InChIInChI=1S/C13H21N3O3/c1-8(12(18)19)7-14-11(17)10-6-9(2)16(15-10)13(3,4)5/h6,8H,7H2,1-5H3,(H,14,17)(H,18,19)/t8-/m0/s1
InChIKeyRTNNIFVVHSCEAJ-QMMMGPOBSA-N
XLogP1.40
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(1-tert-butyl-5-methylpyrazole-3-carbonyl)amino]-2-methylpropanoic acid?
The IUPAC name of (2S)-3-[(1-tert-butyl-5-methylpyrazole-3-carbonyl)amino]-2-methylpropanoic acid (CID 97324548) is (2S)-3-[(1-tert-butyl-5-methylpyrazole-3-carbonyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-[(1-tert-butyl-5-methylpyrazole-3-carbonyl)amino]-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-[(1-tert-butyl-5-methylpyrazole-3-carbonyl)amino]-2-methylpropanoic acid is Cc1cc(C(=O)NC[C@H](C)C(=O)O)nn1C(C)(C)C.
What is the InChIKey of (2S)-3-[(1-tert-butyl-5-methylpyrazole-3-carbonyl)amino]-2-methylpropanoic acid?
The InChIKey is RTNNIFVVHSCEAJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-8(12(18)19)7-14-11(17)10-6-9(2)16(15-10)13(3,4)5/h6,8H,7H2,1-5H3,(H,14,17)(H,18,19)/t8-/m0/s1.
What are the key properties of (2S)-3-[(1-tert-butyl-5-methylpyrazole-3-carbonyl)amino]-2-methylpropanoic acid?
(2S)-3-[(1-tert-butyl-5-methylpyrazole-3-carbonyl)amino]-2-methylpropanoic acid has a molecular weight of 267.33 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(1-tert-butyl-5-methylpyrazole-3-carbonyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 97324548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).