(2S)-4-methylsulfanyl-2-(1H-pyrazol-4-ylmethylcarbamoylamino)butanoic acid

C10H16N4O3S — CID 54982039

IUPAC(2S)-4-methylsulfanyl-2-(1H-pyrazol-4-ylmethylcarbamoylamino)butanoic acid
SMILESCSCC[C@H](NC(=O)NCc1cn[nH]c1)C(=O)O
InChIInChI=1S/C10H16N4O3S/c1-18-3-2-8(9(15)16)14-10(17)11-4-7-5-12-13-6-7/h5-6,8H,2-4H2,1H3,(H,12,13)(H,15,16)(H2,11,14,17)/t8-/m0/s1
InChIKeyBEMINIKEIGCSLZ-QMMMGPOBSA-N
MW272.33 g/mol
LogP0.42
Rot. Bonds7

About (2S)-4-methylsulfanyl-2-(1H-pyrazol-4-ylmethylcarbamoylamino)butanoic acid

(2S)-4-methylsulfanyl-2-(1H-pyrazol-4-ylmethylcarbamoylamino)butanoic acid (PubChem CID 54982039) has the molecular formula C10H16N4O3S and a molecular weight of 272.33 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-(1H-pyrazol-4-ylmethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-(1H-pyrazol-4-ylmethylcarbamoylamino)butanoic acid
PubChem CID54982039
Molecular FormulaC10H16N4O3S
Molecular Weight272.33 g/mol
Exact Mass272.09
IUPAC Name(2S)-4-methylsulfanyl-2-(1H-pyrazol-4-ylmethylcarbamoylamino)butanoic acid
SMILESCSCC[C@H](NC(=O)NCc1cn[nH]c1)C(=O)O
InChIInChI=1S/C10H16N4O3S/c1-18-3-2-8(9(15)16)14-10(17)11-4-7-5-12-13-6-7/h5-6,8H,2-4H2,1H3,(H,12,13)(H,15,16)(H2,11,14,17)/t8-/m0/s1
InChIKeyBEMINIKEIGCSLZ-QMMMGPOBSA-N
XLogP0.42
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 50.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-(1H-pyrazol-4-ylmethylcarbamoylamino)butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-(1H-pyrazol-4-ylmethylcarbamoylamino)butanoic acid (CID 54982039) is (2S)-4-methylsulfanyl-2-(1H-pyrazol-4-ylmethylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-(1H-pyrazol-4-ylmethylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-(1H-pyrazol-4-ylmethylcarbamoylamino)butanoic acid is CSCC[C@H](NC(=O)NCc1cn[nH]c1)C(=O)O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-(1H-pyrazol-4-ylmethylcarbamoylamino)butanoic acid?
The InChIKey is BEMINIKEIGCSLZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H16N4O3S/c1-18-3-2-8(9(15)16)14-10(17)11-4-7-5-12-13-6-7/h5-6,8H,2-4H2,1H3,(H,12,13)(H,15,16)(H2,11,14,17)/t8-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-(1H-pyrazol-4-ylmethylcarbamoylamino)butanoic acid?
(2S)-4-methylsulfanyl-2-(1H-pyrazol-4-ylmethylcarbamoylamino)butanoic acid has a molecular weight of 272.33 g/mol, XLogP of 0.42, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-(1H-pyrazol-4-ylmethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 54982039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).