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

C18H28N2O4S — CID 10861539

IUPAC(2S)-3-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]-2-[(4-methylphenyl)sulfonylamino]butanamide
SMILESCc1ccc(S(=O)(=O)N[C@H](C(=O)N[C@H](C=O)CC(C)C)C(C)C)cc1
InChIInChI=1S/C18H28N2O4S/c1-12(2)10-15(11-21)19-18(22)17(13(3)4)20-25(23,24)16-8-6-14(5)7-9-16/h6-9,11-13,15,17,20H,10H2,1-5H3,(H,19,22)/t15-,17-/m0/s1
InChIKeyWNGTUUXLXGGYON-RDJZCZTQSA-N
MW368.50 g/mol
LogP2.03
Rot. Bonds9

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

(2S)-3-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]-2-[(4-methylphenyl)sulfonylamino]butanamide (PubChem CID 10861539) has the molecular formula C18H28N2O4S and a molecular weight of 368.50 g/mol. Its IUPAC name is (2S)-3-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]-2-[(4-methylphenyl)sulfonylamino]butanamide.

Molecular Properties

Compound Name(2S)-3-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]-2-[(4-methylphenyl)sulfonylamino]butanamide
PubChem CID10861539
Molecular FormulaC18H28N2O4S
Molecular Weight368.50 g/mol
Exact Mass368.18
IUPAC Name(2S)-3-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]-2-[(4-methylphenyl)sulfonylamino]butanamide
SMILESCc1ccc(S(=O)(=O)N[C@H](C(=O)N[C@H](C=O)CC(C)C)C(C)C)cc1
InChIInChI=1S/C18H28N2O4S/c1-12(2)10-15(11-21)19-18(22)17(13(3)4)20-25(23,24)16-8-6-14(5)7-9-16/h6-9,11-13,15,17,20H,10H2,1-5H3,(H,19,22)/t15-,17-/m0/s1
InChIKeyWNGTUUXLXGGYON-RDJZCZTQSA-N
XLogP2.03
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 52.03
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-N-[(2S)-4-methyl-1-oxopentan-2-yl]-2-[(4-methylphenyl)sulfonylamino]butanamide?
The IUPAC name of (2S)-3-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]-2-[(4-methylphenyl)sulfonylamino]butanamide (CID 10861539) is (2S)-3-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]-2-[(4-methylphenyl)sulfonylamino]butanamide.
What is the SMILES notation for (2S)-3-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]-2-[(4-methylphenyl)sulfonylamino]butanamide?
The canonical SMILES for (2S)-3-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]-2-[(4-methylphenyl)sulfonylamino]butanamide is Cc1ccc(S(=O)(=O)N[C@H](C(=O)N[C@H](C=O)CC(C)C)C(C)C)cc1.
What is the InChIKey of (2S)-3-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]-2-[(4-methylphenyl)sulfonylamino]butanamide?
The InChIKey is WNGTUUXLXGGYON-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H28N2O4S/c1-12(2)10-15(11-21)19-18(22)17(13(3)4)20-25(23,24)16-8-6-14(5)7-9-16/h6-9,11-13,15,17,20H,10H2,1-5H3,(H,19,22)/t15-,17-/m0/s1.
What are the key properties of (2S)-3-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]-2-[(4-methylphenyl)sulfonylamino]butanamide?
(2S)-3-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]-2-[(4-methylphenyl)sulfonylamino]butanamide has a molecular weight of 368.50 g/mol, XLogP of 2.03, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]-2-[(4-methylphenyl)sulfonylamino]butanamide is sourced from PubChem (CID 10861539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).