3-hydroxy-2-methyl-N-[(2R)-1-oxo-1-(2-oxopropylamino)-3-phenylsulfanylpropan-2-yl]benzamide

C20H22N2O4S — CID 143073915

IUPAC3-hydroxy-2-methyl-N-[(2R)-1-oxo-1-(2-oxopropylamino)-3-phenylsulfanylpropan-2-yl]benzamide
SMILESCC(=O)CNC(=O)[C@H](CSc1ccccc1)NC(=O)c1cccc(O)c1C
InChIInChI=1S/C20H22N2O4S/c1-13(23)11-21-20(26)17(12-27-15-7-4-3-5-8-15)22-19(25)16-9-6-10-18(24)14(16)2/h3-10,17,24H,11-12H2,1-2H3,(H,21,26)(H,22,25)/t17-/m0/s1
InChIKeyYIOVQHVCRRBKTC-KRWDZBQOSA-N
MW386.47 g/mol
LogP2.30
Rot. Bonds8

About 3-hydroxy-2-methyl-N-[(2R)-1-oxo-1-(2-oxopropylamino)-3-phenylsulfanylpropan-2-yl]benzamide

3-hydroxy-2-methyl-N-[(2R)-1-oxo-1-(2-oxopropylamino)-3-phenylsulfanylpropan-2-yl]benzamide (PubChem CID 143073915) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is 3-hydroxy-2-methyl-N-[(2R)-1-oxo-1-(2-oxopropylamino)-3-phenylsulfanylpropan-2-yl]benzamide.

Molecular Properties

Compound Name3-hydroxy-2-methyl-N-[(2R)-1-oxo-1-(2-oxopropylamino)-3-phenylsulfanylpropan-2-yl]benzamide
PubChem CID143073915
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name3-hydroxy-2-methyl-N-[(2R)-1-oxo-1-(2-oxopropylamino)-3-phenylsulfanylpropan-2-yl]benzamide
SMILESCC(=O)CNC(=O)[C@H](CSc1ccccc1)NC(=O)c1cccc(O)c1C
InChIInChI=1S/C20H22N2O4S/c1-13(23)11-21-20(26)17(12-27-15-7-4-3-5-8-15)22-19(25)16-9-6-10-18(24)14(16)2/h3-10,17,24H,11-12H2,1-2H3,(H,21,26)(H,22,25)/t17-/m0/s1
InChIKeyYIOVQHVCRRBKTC-KRWDZBQOSA-N
XLogP2.30
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-3-phenylsulfanylpropanoyl iodide
CID 143073945
2-acetamido-N-(2-amino-2-oxoethyl)-3-phenylsulfanylpropanamide
CID 3507382
ethane;N-(2-hydroxyethyl)propanamide;3-hydroxy-2-methyl-N-[(2R)-1-phenylsulfanylpropan-2-yl]benzamide
CID 143073943
2-acetamido-N-(2-phenylethyl)-3-phenylsulfanylpropanamide
CID 4286385
(2S)-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 46930259
N-(2-chloro-1-phenylethyl)-3-hydroxy-2-methylbenzamide
CID 82830175
(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]pentanedioic acid
CID 82827108
2-[(3-hydroxy-2-methylbenzoyl)amino]hexanoic acid
CID 82826318
2-methyl-N-[(2R)-4-methyl-1-oxo-1-(2-phenylsulfanylethylamino)pentan-2-yl]benzamide
CID 9482953
N-[4-(3-acetyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-hydroxy-1-phenylsulfanylbutan-2-yl]-3-hydroxy-2-methylbenzamide
CID 21337495
2-methyl-N-[(2-methylphenyl)methyl]-3-phenylsulfanylpropanamide
CID 86933457
N-(1-amino-1-sulfanylidenebutan-2-yl)-3-hydroxy-2-methylbenzamide
CID 82829704

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methyl-N-[(2R)-1-oxo-1-(2-oxopropylamino)-3-phenylsulfanylpropan-2-yl]benzamide?
The IUPAC name of 3-hydroxy-2-methyl-N-[(2R)-1-oxo-1-(2-oxopropylamino)-3-phenylsulfanylpropan-2-yl]benzamide (CID 143073915) is 3-hydroxy-2-methyl-N-[(2R)-1-oxo-1-(2-oxopropylamino)-3-phenylsulfanylpropan-2-yl]benzamide.
What is the SMILES notation for 3-hydroxy-2-methyl-N-[(2R)-1-oxo-1-(2-oxopropylamino)-3-phenylsulfanylpropan-2-yl]benzamide?
The canonical SMILES for 3-hydroxy-2-methyl-N-[(2R)-1-oxo-1-(2-oxopropylamino)-3-phenylsulfanylpropan-2-yl]benzamide is CC(=O)CNC(=O)[C@H](CSc1ccccc1)NC(=O)c1cccc(O)c1C.
What is the InChIKey of 3-hydroxy-2-methyl-N-[(2R)-1-oxo-1-(2-oxopropylamino)-3-phenylsulfanylpropan-2-yl]benzamide?
The InChIKey is YIOVQHVCRRBKTC-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-13(23)11-21-20(26)17(12-27-15-7-4-3-5-8-15)22-19(25)16-9-6-10-18(24)14(16)2/h3-10,17,24H,11-12H2,1-2H3,(H,21,26)(H,22,25)/t17-/m0/s1.
What are the key properties of 3-hydroxy-2-methyl-N-[(2R)-1-oxo-1-(2-oxopropylamino)-3-phenylsulfanylpropan-2-yl]benzamide?
3-hydroxy-2-methyl-N-[(2R)-1-oxo-1-(2-oxopropylamino)-3-phenylsulfanylpropan-2-yl]benzamide has a molecular weight of 386.47 g/mol, XLogP of 2.30, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methyl-N-[(2R)-1-oxo-1-(2-oxopropylamino)-3-phenylsulfanylpropan-2-yl]benzamide is sourced from PubChem (CID 143073915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).