(2S)-2-amino-4-methylsulfanyl-N-(1-phenylpyrazol-3-yl)butanamide

C14H18N4OS — CID 119278200

IUPAC(2S)-2-amino-4-methylsulfanyl-N-(1-phenylpyrazol-3-yl)butanamide
SMILESCSCC[C@H](N)C(=O)Nc1ccn(-c2ccccc2)n1
InChIInChI=1S/C14H18N4OS/c1-20-10-8-12(15)14(19)16-13-7-9-18(17-13)11-5-3-2-4-6-11/h2-7,9,12H,8,10,15H2,1H3,(H,16,17,19)/t12-/m0/s1
InChIKeyWVCFCEBPUPCYFM-LBPRGKRZSA-N
MW290.39 g/mol
LogP1.89
Rot. Bonds6

About (2S)-2-amino-4-methylsulfanyl-N-(1-phenylpyrazol-3-yl)butanamide

(2S)-2-amino-4-methylsulfanyl-N-(1-phenylpyrazol-3-yl)butanamide (PubChem CID 119278200) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-N-(1-phenylpyrazol-3-yl)butanamide.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-N-(1-phenylpyrazol-3-yl)butanamide
PubChem CID119278200
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC Name(2S)-2-amino-4-methylsulfanyl-N-(1-phenylpyrazol-3-yl)butanamide
SMILESCSCC[C@H](N)C(=O)Nc1ccn(-c2ccccc2)n1
InChIInChI=1S/C14H18N4OS/c1-20-10-8-12(15)14(19)16-13-7-9-18(17-13)11-5-3-2-4-6-11/h2-7,9,12H,8,10,15H2,1H3,(H,16,17,19)/t12-/m0/s1
InChIKeyWVCFCEBPUPCYFM-LBPRGKRZSA-N
XLogP1.89
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-(1-phenylpyrazol-3-yl)pentanamide;hydrochloride
CID 119278205
(2S)-2-amino-N-(6-fluoro-2-pyridinyl)-4-methylsulfanylbutanamide
CID 104893696
3-methyl-N-(1-phenylpyrazol-3-yl)butanamide
CID 110470740
(2S)-2-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methylsulfanylbutanamide
CID 119261454
(2S)-2-amino-4-methylsulfanyl-N-[4-(triazol-1-yl)phenyl]butanamide;hydrochloride
CID 119311201
(2S)-2-amino-4-methylsulfanyl-N-[3-(1,2,4-triazol-4-yl)phenyl]butanamide
CID 61178728
2-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]acetic acid
CID 62535735
(2S)-2-amino-N-(2-ethylphenyl)-4-methylsulfanylbutanamide
CID 22691889
(2R)-N-[(2R)-butan-2-yl]-2-[(1-phenylpyrazol-3-yl)carbamoylamino]propanamide
CID 95239242
(2R)-2-amino-N-(2-bromophenyl)-4-methylsulfanylbutanamide
CID 104906820
(2R)-2-amino-N-(2-chlorophenyl)-4-methylsulfanylbutanamide
CID 104906824
(2S)-2-amino-N-(3-chloro-2-pyrazol-1-ylphenyl)-4-methylsulfanylbutanamide
CID 61179964

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-(1-phenylpyrazol-3-yl)butanamide?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-(1-phenylpyrazol-3-yl)butanamide (CID 119278200) is (2S)-2-amino-4-methylsulfanyl-N-(1-phenylpyrazol-3-yl)butanamide.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-N-(1-phenylpyrazol-3-yl)butanamide?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-N-(1-phenylpyrazol-3-yl)butanamide is CSCC[C@H](N)C(=O)Nc1ccn(-c2ccccc2)n1.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-N-(1-phenylpyrazol-3-yl)butanamide?
The InChIKey is WVCFCEBPUPCYFM-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18N4OS/c1-20-10-8-12(15)14(19)16-13-7-9-18(17-13)11-5-3-2-4-6-11/h2-7,9,12H,8,10,15H2,1H3,(H,16,17,19)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-N-(1-phenylpyrazol-3-yl)butanamide?
(2S)-2-amino-4-methylsulfanyl-N-(1-phenylpyrazol-3-yl)butanamide has a molecular weight of 290.39 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanyl-N-(1-phenylpyrazol-3-yl)butanamide is sourced from PubChem (CID 119278200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).