(2S)-N-benzyl-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide

C17H25N3O4S — CID 45494986

IUPAC(2S)-N-benzyl-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide
SMILESCC(C)[C@H](NC(=O)NC1CCS(=O)(=O)C1)C(=O)NCc1ccccc1
InChIInChI=1S/C17H25N3O4S/c1-12(2)15(16(21)18-10-13-6-4-3-5-7-13)20-17(22)19-14-8-9-25(23,24)11-14/h3-7,12,14-15H,8-11H2,1-2H3,(H,18,21)(H2,19,20,22)/t14?,15-/m0/s1
InChIKeyVYSQOXISXMOYFX-LOACHALJSA-N
MW367.47 g/mol
LogP0.81
Rot. Bonds6

About (2S)-N-benzyl-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide

(2S)-N-benzyl-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide (PubChem CID 45494986) has the molecular formula C17H25N3O4S and a molecular weight of 367.47 g/mol. Its IUPAC name is (2S)-N-benzyl-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-benzyl-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide
PubChem CID45494986
Molecular FormulaC17H25N3O4S
Molecular Weight367.47 g/mol
Exact Mass367.16
IUPAC Name(2S)-N-benzyl-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide
SMILESCC(C)[C@H](NC(=O)NC1CCS(=O)(=O)C1)C(=O)NCc1ccccc1
InChIInChI=1S/C17H25N3O4S/c1-12(2)15(16(21)18-10-13-6-4-3-5-7-13)20-17(22)19-14-8-9-25(23,24)11-14/h3-7,12,14-15H,8-11H2,1-2H3,(H,18,21)(H2,19,20,22)/t14?,15-/m0/s1
InChIKeyVYSQOXISXMOYFX-LOACHALJSA-N
XLogP0.81
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide?
The IUPAC name of (2S)-N-benzyl-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide (CID 45494986) is (2S)-N-benzyl-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide.
What is the SMILES notation for (2S)-N-benzyl-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide?
The canonical SMILES for (2S)-N-benzyl-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide is CC(C)[C@H](NC(=O)NC1CCS(=O)(=O)C1)C(=O)NCc1ccccc1.
What is the InChIKey of (2S)-N-benzyl-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide?
The InChIKey is VYSQOXISXMOYFX-LOACHALJSA-N. The full InChI is InChI=1S/C17H25N3O4S/c1-12(2)15(16(21)18-10-13-6-4-3-5-7-13)20-17(22)19-14-8-9-25(23,24)11-14/h3-7,12,14-15H,8-11H2,1-2H3,(H,18,21)(H2,19,20,22)/t14?,15-/m0/s1.
What are the key properties of (2S)-N-benzyl-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide?
(2S)-N-benzyl-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide has a molecular weight of 367.47 g/mol, XLogP of 0.81, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide is sourced from PubChem (CID 45494986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).