(2S)-3-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]-2-(naphthalen-2-ylsulfonylamino)butanamide

C21H28N2O4S — CID 10883981

IUPAC(2S)-3-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]-2-(naphthalen-2-ylsulfonylamino)butanamide
SMILESCC(C)C[C@@H](C=O)NC(=O)[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(C)C
InChIInChI=1S/C21H28N2O4S/c1-14(2)11-18(13-24)22-21(25)20(15(3)4)23-28(26,27)19-10-9-16-7-5-6-8-17(16)12-19/h5-10,12-15,18,20,23H,11H2,1-4H3,(H,22,25)/t18-,20-/m0/s1
InChIKeyVWOMPLBSHLGHCT-ICSRJNTNSA-N
MW404.53 g/mol
LogP2.87
Rot. Bonds9

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

(2S)-3-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]-2-(naphthalen-2-ylsulfonylamino)butanamide (PubChem CID 10883981) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is (2S)-3-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]-2-(naphthalen-2-ylsulfonylamino)butanamide.

Molecular Properties

Compound Name(2S)-3-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]-2-(naphthalen-2-ylsulfonylamino)butanamide
PubChem CID10883981
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Name(2S)-3-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]-2-(naphthalen-2-ylsulfonylamino)butanamide
SMILESCC(C)C[C@@H](C=O)NC(=O)[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(C)C
InChIInChI=1S/C21H28N2O4S/c1-14(2)11-18(13-24)22-21(25)20(15(3)4)23-28(26,27)19-10-9-16-7-5-6-8-17(16)12-19/h5-10,12-15,18,20,23H,11H2,1-4H3,(H,22,25)/t18-,20-/m0/s1
InChIKeyVWOMPLBSHLGHCT-ICSRJNTNSA-N
XLogP2.87
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 52.87
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-(naphthalen-2-ylsulfonylamino)butanamide?
The IUPAC name of (2S)-3-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]-2-(naphthalen-2-ylsulfonylamino)butanamide (CID 10883981) is (2S)-3-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]-2-(naphthalen-2-ylsulfonylamino)butanamide.
What is the SMILES notation for (2S)-3-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]-2-(naphthalen-2-ylsulfonylamino)butanamide?
The canonical SMILES for (2S)-3-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]-2-(naphthalen-2-ylsulfonylamino)butanamide is CC(C)C[C@@H](C=O)NC(=O)[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(C)C.
What is the InChIKey of (2S)-3-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]-2-(naphthalen-2-ylsulfonylamino)butanamide?
The InChIKey is VWOMPLBSHLGHCT-ICSRJNTNSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-14(2)11-18(13-24)22-21(25)20(15(3)4)23-28(26,27)19-10-9-16-7-5-6-8-17(16)12-19/h5-10,12-15,18,20,23H,11H2,1-4H3,(H,22,25)/t18-,20-/m0/s1.
What are the key properties of (2S)-3-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]-2-(naphthalen-2-ylsulfonylamino)butanamide?
(2S)-3-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]-2-(naphthalen-2-ylsulfonylamino)butanamide has a molecular weight of 404.53 g/mol, XLogP of 2.87, 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-(naphthalen-2-ylsulfonylamino)butanamide is sourced from PubChem (CID 10883981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).