(2R)-2-amino-3-methyl-3-methylsulfanyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]butanamide

C17H24N4OS — CID 157013867

IUPAC(2R)-2-amino-3-methyl-3-methylsulfanyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]butanamide
SMILESCSC(C)(C)[C@H](N)C(=O)NCCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C17H24N4OS/c1-17(2,23-3)15(18)16(22)19-10-9-13-11-20-21(12-13)14-7-5-4-6-8-14/h4-8,11-12,15H,9-10,18H2,1-3H3,(H,19,22)/t15-/m1/s1
InChIKeyMYRKPENJGQYAKE-OAHLLOKOSA-N
MW332.47 g/mol
LogP2.00
Rot. Bonds7

About (2R)-2-amino-3-methyl-3-methylsulfanyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]butanamide

(2R)-2-amino-3-methyl-3-methylsulfanyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]butanamide (PubChem CID 157013867) has the molecular formula C17H24N4OS and a molecular weight of 332.47 g/mol. Its IUPAC name is (2R)-2-amino-3-methyl-3-methylsulfanyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]butanamide.

Molecular Properties

Compound Name(2R)-2-amino-3-methyl-3-methylsulfanyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]butanamide
PubChem CID157013867
Molecular FormulaC17H24N4OS
Molecular Weight332.47 g/mol
Exact Mass332.17
IUPAC Name(2R)-2-amino-3-methyl-3-methylsulfanyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]butanamide
SMILESCSC(C)(C)[C@H](N)C(=O)NCCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C17H24N4OS/c1-17(2,23-3)15(18)16(22)19-10-9-13-11-20-21(12-13)14-7-5-4-6-8-14/h4-8,11-12,15H,9-10,18H2,1-3H3,(H,19,22)/t15-/m1/s1
InChIKeyMYRKPENJGQYAKE-OAHLLOKOSA-N
XLogP2.00
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(carbamoylamino)-3,3-dimethyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]butanamide
CID 124874597
2,2-diphenyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide
CID 16606743
2-methyl-3-oxo-3-[2-(1-phenylpyrazol-4-yl)ethylamino]propanoic acid
CID 122065245
3-amino-N-[2-(1-phenylpyrazol-4-yl)ethyl]butanamide
CID 119700606
2-(2-methylphenyl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide
CID 134000703
1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
CID 111611838
4-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzene-1,4-dicarboxamide
CID 134000714
2-(2-tert-butylphenoxy)-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide
CID 134000816
(2R)-2-amino-3-methyl-N-[(1-phenylpyrazol-4-yl)methyl]butanamide
CID 79012304
N-[2-oxo-2-[2-(1-phenylpyrazol-4-yl)ethylamino]ethyl]benzamide
CID 134000509
(2R)-2-methylsulfonyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
CID 94024990
2-(2-methylpropyl)-1-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111039957

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-methyl-3-methylsulfanyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]butanamide?
The IUPAC name of (2R)-2-amino-3-methyl-3-methylsulfanyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]butanamide (CID 157013867) is (2R)-2-amino-3-methyl-3-methylsulfanyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]butanamide.
What is the SMILES notation for (2R)-2-amino-3-methyl-3-methylsulfanyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]butanamide?
The canonical SMILES for (2R)-2-amino-3-methyl-3-methylsulfanyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]butanamide is CSC(C)(C)[C@H](N)C(=O)NCCc1cnn(-c2ccccc2)c1.
What is the InChIKey of (2R)-2-amino-3-methyl-3-methylsulfanyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]butanamide?
The InChIKey is MYRKPENJGQYAKE-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H24N4OS/c1-17(2,23-3)15(18)16(22)19-10-9-13-11-20-21(12-13)14-7-5-4-6-8-14/h4-8,11-12,15H,9-10,18H2,1-3H3,(H,19,22)/t15-/m1/s1.
What are the key properties of (2R)-2-amino-3-methyl-3-methylsulfanyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]butanamide?
(2R)-2-amino-3-methyl-3-methylsulfanyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]butanamide has a molecular weight of 332.47 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-methyl-3-methylsulfanyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]butanamide is sourced from PubChem (CID 157013867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).