(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide

C21H26N2O4S — CID 11761229

IUPAC(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide
SMILESCc1ccc(S(=O)(=O)N[C@H](C(=O)N[C@H](C=O)Cc2ccccc2)C(C)C)cc1
InChIInChI=1S/C21H26N2O4S/c1-15(2)20(23-28(26,27)19-11-9-16(3)10-12-19)21(25)22-18(14-24)13-17-7-5-4-6-8-17/h4-12,14-15,18,20,23H,13H2,1-3H3,(H,22,25)/t18-,20-/m0/s1
InChIKeyYMIMJLQDURBKAJ-ICSRJNTNSA-N
MW402.52 g/mol
LogP2.22
Rot. Bonds9

About (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide

(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide (PubChem CID 11761229) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide
PubChem CID11761229
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide
SMILESCc1ccc(S(=O)(=O)N[C@H](C(=O)N[C@H](C=O)Cc2ccccc2)C(C)C)cc1
InChIInChI=1S/C21H26N2O4S/c1-15(2)20(23-28(26,27)19-11-9-16(3)10-12-19)21(25)22-18(14-24)13-17-7-5-4-6-8-17/h4-12,14-15,18,20,23H,13H2,1-3H3,(H,22,25)/t18-,20-/m0/s1
InChIKeyYMIMJLQDURBKAJ-ICSRJNTNSA-N
XLogP2.22
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide?
The IUPAC name of (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide (CID 11761229) is (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide.
What is the SMILES notation for (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide?
The canonical SMILES for (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide is Cc1ccc(S(=O)(=O)N[C@H](C(=O)N[C@H](C=O)Cc2ccccc2)C(C)C)cc1.
What is the InChIKey of (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide?
The InChIKey is YMIMJLQDURBKAJ-ICSRJNTNSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-15(2)20(23-28(26,27)19-11-9-16(3)10-12-19)21(25)22-18(14-24)13-17-7-5-4-6-8-17/h4-12,14-15,18,20,23H,13H2,1-3H3,(H,22,25)/t18-,20-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide?
(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide has a molecular weight of 402.52 g/mol, XLogP of 2.22, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide is sourced from PubChem (CID 11761229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).