(2S)-3-methyl-2-[(1-propan-2-ylpyrazol-3-yl)carbamoylamino]butanoic acid

C12H20N4O3 — CID 114251131

IUPAC(2S)-3-methyl-2-[(1-propan-2-ylpyrazol-3-yl)carbamoylamino]butanoic acid
SMILESCC(C)[C@H](NC(=O)Nc1ccn(C(C)C)n1)C(=O)O
InChIInChI=1S/C12H20N4O3/c1-7(2)10(11(17)18)14-12(19)13-9-5-6-16(15-9)8(3)4/h5-8,10H,1-4H3,(H,17,18)(H2,13,14,15,19)/t10-/m0/s1
InChIKeyTZILCGZXRFWZMU-JTQLQIEISA-N
MW268.32 g/mol
LogP1.69
Rot. Bonds5

About (2S)-3-methyl-2-[(1-propan-2-ylpyrazol-3-yl)carbamoylamino]butanoic acid

(2S)-3-methyl-2-[(1-propan-2-ylpyrazol-3-yl)carbamoylamino]butanoic acid (PubChem CID 114251131) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(1-propan-2-ylpyrazol-3-yl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(1-propan-2-ylpyrazol-3-yl)carbamoylamino]butanoic acid
PubChem CID114251131
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name(2S)-3-methyl-2-[(1-propan-2-ylpyrazol-3-yl)carbamoylamino]butanoic acid
SMILESCC(C)[C@H](NC(=O)Nc1ccn(C(C)C)n1)C(=O)O
InChIInChI=1S/C12H20N4O3/c1-7(2)10(11(17)18)14-12(19)13-9-5-6-16(15-9)8(3)4/h5-8,10H,1-4H3,(H,17,18)(H2,13,14,15,19)/t10-/m0/s1
InChIKeyTZILCGZXRFWZMU-JTQLQIEISA-N
XLogP1.69
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-hydroxy-2-[(1-propan-2-ylpyrazol-3-yl)carbamoylamino]propanoic acid
CID 114251144
2-[[(1-propan-2-ylpyrazol-3-yl)carbamoylamino]methyl]butanoic acid
CID 114251142
3-amino-2,2,3-trimethyl-N-(1-propan-2-ylpyrazol-3-yl)butanamide
CID 114252199
phenyl N-(1-propan-2-ylpyrazol-3-yl)carbamate
CID 59394412
2-[(1-propan-2-ylpyrazol-3-yl)amino]acetic acid
CID 130495843
(2R)-3-methyl-N-(1-methylpyrazol-3-yl)-2-(phenylcarbamoylamino)butanamide
CID 95322287
2-bromo-N-(1-propan-2-ylpyrazol-3-yl)butanamide
CID 130495798
tert-butyl N-[1-hydroxy-3-[(1-propan-2-ylpyrazol-3-yl)carbamoylamino]propan-2-yl]carbamate
CID 138047938
(2R)-3-methyl-2-[(4-propan-2-ylphenyl)carbamoylamino]butanoic acid
CID 51553917
2-(2-methoxyethoxy)-N-(1-propan-2-ylpyrazol-3-yl)acetamide
CID 114115113
4-acetyl-N-(1-propan-2-ylpyrazol-3-yl)-1,4-diazepane-1-carboxamide
CID 146129104
N,1-di(propan-2-yl)pyrazol-3-amine
CID 130477356

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(1-propan-2-ylpyrazol-3-yl)carbamoylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(1-propan-2-ylpyrazol-3-yl)carbamoylamino]butanoic acid (CID 114251131) is (2S)-3-methyl-2-[(1-propan-2-ylpyrazol-3-yl)carbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(1-propan-2-ylpyrazol-3-yl)carbamoylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(1-propan-2-ylpyrazol-3-yl)carbamoylamino]butanoic acid is CC(C)[C@H](NC(=O)Nc1ccn(C(C)C)n1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[(1-propan-2-ylpyrazol-3-yl)carbamoylamino]butanoic acid?
The InChIKey is TZILCGZXRFWZMU-JTQLQIEISA-N. The full InChI is InChI=1S/C12H20N4O3/c1-7(2)10(11(17)18)14-12(19)13-9-5-6-16(15-9)8(3)4/h5-8,10H,1-4H3,(H,17,18)(H2,13,14,15,19)/t10-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(1-propan-2-ylpyrazol-3-yl)carbamoylamino]butanoic acid?
(2S)-3-methyl-2-[(1-propan-2-ylpyrazol-3-yl)carbamoylamino]butanoic acid has a molecular weight of 268.32 g/mol, XLogP of 1.69, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(1-propan-2-ylpyrazol-3-yl)carbamoylamino]butanoic acid is sourced from PubChem (CID 114251131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).