(2S,3S)-3-methyl-2-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]pentanoic acid

C13H22N4O3 — CID 80688858

IUPAC(2S,3S)-3-methyl-2-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)NCCc1cnn(C)c1)C(=O)O
InChIInChI=1S/C13H22N4O3/c1-4-9(2)11(12(18)19)16-13(20)14-6-5-10-7-15-17(3)8-10/h7-9,11H,4-6H2,1-3H3,(H,18,19)(H2,14,16,20)/t9-,11-/m0/s1
InChIKeyLGELSTRORNLSKR-ONGXEEELSA-N
MW282.34 g/mol
LogP0.76
Rot. Bonds7

About (2S,3S)-3-methyl-2-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]pentanoic acid

(2S,3S)-3-methyl-2-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]pentanoic acid (PubChem CID 80688858) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]pentanoic acid
PubChem CID80688858
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name(2S,3S)-3-methyl-2-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)NCCc1cnn(C)c1)C(=O)O
InChIInChI=1S/C13H22N4O3/c1-4-9(2)11(12(18)19)16-13(20)14-6-5-10-7-15-17(3)8-10/h7-9,11H,4-6H2,1-3H3,(H,18,19)(H2,14,16,20)/t9-,11-/m0/s1
InChIKeyLGELSTRORNLSKR-ONGXEEELSA-N
XLogP0.76
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S,3S)-3-methyl-2-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]pentanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-methyl-2-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]pentanoic acid
CID 80689102
(2S,3S)-3-methyl-2-[3-(1-methylpyrazol-4-yl)propanoylamino]pentanoic acid
CID 119194048
2-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]propanoic acid
CID 80689022
3-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid
CID 80689431
1-(4-hydroxy-3-methylbutan-2-yl)-3-[2-(1-methylpyrazol-4-yl)ethyl]urea
CID 111454562
3-methyl-2-[2-(1-methylpyrazol-4-yl)ethylamino]butanoic acid
CID 103004675
2-methyl-4-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid
CID 80689654
1-[2-(1-methylpyrazol-4-yl)ethyl]-3-propylurea
CID 47239068
4-amino-2-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 80689101
1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(1-thiophen-2-ylethyl)urea
CID 51083632
3-amino-4-ethoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]benzamide
CID 78984283
ethyl 2-[2-(1-methylpyrazol-4-yl)ethylamino]-2-oxoacetate
CID 80689128

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]pentanoic acid (CID 80688858) is (2S,3S)-3-methyl-2-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]pentanoic acid is CC[C@H](C)[C@H](NC(=O)NCCc1cnn(C)c1)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]pentanoic acid?
The InChIKey is LGELSTRORNLSKR-ONGXEEELSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-4-9(2)11(12(18)19)16-13(20)14-6-5-10-7-15-17(3)8-10/h7-9,11H,4-6H2,1-3H3,(H,18,19)(H2,14,16,20)/t9-,11-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]pentanoic acid?
(2S,3S)-3-methyl-2-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]pentanoic acid has a molecular weight of 282.34 g/mol, XLogP of 0.76, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]pentanoic acid is sourced from PubChem (CID 80688858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).