benzyl (2S,3S)-3-hydroxy-2-[(1-propan-2-ylpyrazole-3-carbonyl)amino]butanoate

C18H23N3O4 — CID 125143730

IUPACbenzyl (2S,3S)-3-hydroxy-2-[(1-propan-2-ylpyrazole-3-carbonyl)amino]butanoate
SMILESCC(C)n1ccc(C(=O)N[C@H](C(=O)OCc2ccccc2)[C@H](C)O)n1
InChIInChI=1S/C18H23N3O4/c1-12(2)21-10-9-15(20-21)17(23)19-16(13(3)22)18(24)25-11-14-7-5-4-6-8-14/h4-10,12-13,16,22H,11H2,1-3H3,(H,19,23)/t13-,16-/m0/s1
InChIKeyDJAJGHURJBBPSJ-BBRMVZONSA-N
MW345.40 g/mol
LogP1.69
Rot. Bonds7

About benzyl (2S,3S)-3-hydroxy-2-[(1-propan-2-ylpyrazole-3-carbonyl)amino]butanoate

benzyl (2S,3S)-3-hydroxy-2-[(1-propan-2-ylpyrazole-3-carbonyl)amino]butanoate (PubChem CID 125143730) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is benzyl (2S,3S)-3-hydroxy-2-[(1-propan-2-ylpyrazole-3-carbonyl)amino]butanoate.

Molecular Properties

Compound Namebenzyl (2S,3S)-3-hydroxy-2-[(1-propan-2-ylpyrazole-3-carbonyl)amino]butanoate
PubChem CID125143730
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Namebenzyl (2S,3S)-3-hydroxy-2-[(1-propan-2-ylpyrazole-3-carbonyl)amino]butanoate
SMILESCC(C)n1ccc(C(=O)N[C@H](C(=O)OCc2ccccc2)[C@H](C)O)n1
InChIInChI=1S/C18H23N3O4/c1-12(2)21-10-9-15(20-21)17(23)19-16(13(3)22)18(24)25-11-14-7-5-4-6-8-14/h4-10,12-13,16,22H,11H2,1-3H3,(H,19,23)/t13-,16-/m0/s1
InChIKeyDJAJGHURJBBPSJ-BBRMVZONSA-N
XLogP1.69
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze benzyl (2S,3S)-3-hydroxy-2-[(1-propan-2-ylpyrazole-3-carbonyl)amino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S)-3-hydroxy-2-[(1-propan-2-ylpyrazole-3-carbonyl)amino]butanoate?
The IUPAC name of benzyl (2S,3S)-3-hydroxy-2-[(1-propan-2-ylpyrazole-3-carbonyl)amino]butanoate (CID 125143730) is benzyl (2S,3S)-3-hydroxy-2-[(1-propan-2-ylpyrazole-3-carbonyl)amino]butanoate.
What is the SMILES notation for benzyl (2S,3S)-3-hydroxy-2-[(1-propan-2-ylpyrazole-3-carbonyl)amino]butanoate?
The canonical SMILES for benzyl (2S,3S)-3-hydroxy-2-[(1-propan-2-ylpyrazole-3-carbonyl)amino]butanoate is CC(C)n1ccc(C(=O)N[C@H](C(=O)OCc2ccccc2)[C@H](C)O)n1.
What is the InChIKey of benzyl (2S,3S)-3-hydroxy-2-[(1-propan-2-ylpyrazole-3-carbonyl)amino]butanoate?
The InChIKey is DJAJGHURJBBPSJ-BBRMVZONSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-12(2)21-10-9-15(20-21)17(23)19-16(13(3)22)18(24)25-11-14-7-5-4-6-8-14/h4-10,12-13,16,22H,11H2,1-3H3,(H,19,23)/t13-,16-/m0/s1.
What are the key properties of benzyl (2S,3S)-3-hydroxy-2-[(1-propan-2-ylpyrazole-3-carbonyl)amino]butanoate?
benzyl (2S,3S)-3-hydroxy-2-[(1-propan-2-ylpyrazole-3-carbonyl)amino]butanoate has a molecular weight of 345.40 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3S)-3-hydroxy-2-[(1-propan-2-ylpyrazole-3-carbonyl)amino]butanoate is sourced from PubChem (CID 125143730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).