(2S,3R)-2-[(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)amino]-3-hydroxybutanoic acid

C13H21N3O4 — CID 104965026

IUPAC(2S,3R)-2-[(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)amino]-3-hydroxybutanoic acid
SMILESCCn1nc(C(C)C)cc1C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C13H21N3O4/c1-5-16-10(6-9(15-16)7(2)3)12(18)14-11(8(4)17)13(19)20/h6-8,11,17H,5H2,1-4H3,(H,14,18)(H,19,20)/t8-,11+/m1/s1
InChIKeyJEDIPPMNGANPAU-KCJUWKMLSA-N
MW283.33 g/mol
LogP0.59
Rot. Bonds6

About (2S,3R)-2-[(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)amino]-3-hydroxybutanoic acid

(2S,3R)-2-[(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)amino]-3-hydroxybutanoic acid (PubChem CID 104965026) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is (2S,3R)-2-[(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)amino]-3-hydroxybutanoic acid
PubChem CID104965026
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name(2S,3R)-2-[(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)amino]-3-hydroxybutanoic acid
SMILESCCn1nc(C(C)C)cc1C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C13H21N3O4/c1-5-16-10(6-9(15-16)7(2)3)12(18)14-11(8(4)17)13(19)20/h6-8,11,17H,5H2,1-4H3,(H,14,18)(H,19,20)/t8-,11+/m1/s1
InChIKeyJEDIPPMNGANPAU-KCJUWKMLSA-N
XLogP0.59
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,3R)-2-[(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)amino]-3-hydroxybutanoic acid with MolForge

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Related Compounds

2-[(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)amino]-3-hydroxybutanoic acid
CID 43170287
(2R,3S)-2-[[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]amino]-3-hydroxybutanoic acid
CID 72912017
2-[(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)amino]-3-hydroxypropanoic acid
CID 43357745
3-[(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)amino]butanoic acid
CID 43360868
(2S)-2-[(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)amino]pentanoic acid
CID 107564294
(2R)-2-[(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)amino]-4-hydroxybutanoic acid
CID 107823246
ethane;1-ethyl-N-methyl-3-propan-2-ylpyrazole-5-carboxamide
CID 176998703
5-[(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)amino]hexanoic acid
CID 82845310
(2S,3R)-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-hydroxybutanoic acid
CID 104964855
1-ethyl-N-(1-hydroxy-4-methylpentan-3-yl)-3-propan-2-ylpyrazole-5-carboxamide
CID 103782574
1-ethyl-N-(1-hydroxy-4-methylpentan-2-yl)-3-propan-2-ylpyrazole-5-carboxamide
CID 61247059
N-(3-amino-2-hydroxy-3-oxopropyl)-1-ethyl-3-propan-2-ylpyrazole-5-carboxamide
CID 106164346

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)amino]-3-hydroxybutanoic acid (CID 104965026) is (2S,3R)-2-[(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)amino]-3-hydroxybutanoic acid is CCn1nc(C(C)C)cc1C(=O)N[C@H](C(=O)O)[C@@H](C)O.
What is the InChIKey of (2S,3R)-2-[(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)amino]-3-hydroxybutanoic acid?
The InChIKey is JEDIPPMNGANPAU-KCJUWKMLSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-5-16-10(6-9(15-16)7(2)3)12(18)14-11(8(4)17)13(19)20/h6-8,11,17H,5H2,1-4H3,(H,14,18)(H,19,20)/t8-,11+/m1/s1.
What are the key properties of (2S,3R)-2-[(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)amino]-3-hydroxybutanoic acid?
(2S,3R)-2-[(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)amino]-3-hydroxybutanoic acid has a molecular weight of 283.33 g/mol, XLogP of 0.59, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 104965026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).