(2S)-3-methyl-2-(3-pyrazol-1-ylpropanoylamino)pentanoic acid

C12H19N3O3 — CID 61172899

IUPAC(2S)-3-methyl-2-(3-pyrazol-1-ylpropanoylamino)pentanoic acid
SMILESCCC(C)[C@H](NC(=O)CCn1cccn1)C(=O)O
InChIInChI=1S/C12H19N3O3/c1-3-9(2)11(12(17)18)14-10(16)5-8-15-7-4-6-13-15/h4,6-7,9,11H,3,5,8H2,1-2H3,(H,14,16)(H,17,18)/t9?,11-/m0/s1
InChIKeyVCULNVCKZSXSTQ-UMJHXOGRSA-N
MW253.30 g/mol
LogP0.89
Rot. Bonds7

About (2S)-3-methyl-2-(3-pyrazol-1-ylpropanoylamino)pentanoic acid

(2S)-3-methyl-2-(3-pyrazol-1-ylpropanoylamino)pentanoic acid (PubChem CID 61172899) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is (2S)-3-methyl-2-(3-pyrazol-1-ylpropanoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-(3-pyrazol-1-ylpropanoylamino)pentanoic acid
PubChem CID61172899
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name(2S)-3-methyl-2-(3-pyrazol-1-ylpropanoylamino)pentanoic acid
SMILESCCC(C)[C@H](NC(=O)CCn1cccn1)C(=O)O
InChIInChI=1S/C12H19N3O3/c1-3-9(2)11(12(17)18)14-10(16)5-8-15-7-4-6-13-15/h4,6-7,9,11H,3,5,8H2,1-2H3,(H,14,16)(H,17,18)/t9?,11-/m0/s1
InChIKeyVCULNVCKZSXSTQ-UMJHXOGRSA-N
XLogP0.89
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid
CID 43211036
methyl 3-methyl-2-(3-pyrazol-1-ylpropanoylamino)butanoate
CID 43623190
(2R)-4-methyl-2-(3-pyrazol-1-ylpropanoylamino)pentanoic acid
CID 28788895
(2R)-3,3-dimethyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid
CID 113353064
2-methyl-6-(3-pyrazol-1-ylpropanoylamino)heptanoic acid
CID 65285915
5-(3-pyrazol-1-ylpropanoylamino)hexanoic acid
CID 82854624
N-but-3-yn-2-yl-3-pyrazol-1-ylpropanamide
CID 114390009
(2S,3S)-3-methyl-2-[3-(1-methylpyrazol-4-yl)propanoylamino]pentanoic acid
CID 119194048
4-methylsulfonyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid
CID 43102610
propan-2-yl (3S)-3-phenyl-3-(3-pyrazol-1-ylpropanoylamino)propanoate
CID 94194144
3-pyrazol-1-yl-N-(1-pyrrolidin-3-ylethyl)propanamide
CID 103977172
2-(3-methoxypropanoylamino)-3-methylpentanoic acid
CID 60759451

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(3-pyrazol-1-ylpropanoylamino)pentanoic acid?
The IUPAC name of (2S)-3-methyl-2-(3-pyrazol-1-ylpropanoylamino)pentanoic acid (CID 61172899) is (2S)-3-methyl-2-(3-pyrazol-1-ylpropanoylamino)pentanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-(3-pyrazol-1-ylpropanoylamino)pentanoic acid?
The canonical SMILES for (2S)-3-methyl-2-(3-pyrazol-1-ylpropanoylamino)pentanoic acid is CCC(C)[C@H](NC(=O)CCn1cccn1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-(3-pyrazol-1-ylpropanoylamino)pentanoic acid?
The InChIKey is VCULNVCKZSXSTQ-UMJHXOGRSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-3-9(2)11(12(17)18)14-10(16)5-8-15-7-4-6-13-15/h4,6-7,9,11H,3,5,8H2,1-2H3,(H,14,16)(H,17,18)/t9?,11-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(3-pyrazol-1-ylpropanoylamino)pentanoic acid?
(2S)-3-methyl-2-(3-pyrazol-1-ylpropanoylamino)pentanoic acid has a molecular weight of 253.30 g/mol, XLogP of 0.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(3-pyrazol-1-ylpropanoylamino)pentanoic acid is sourced from PubChem (CID 61172899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).