(2S)-N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide

C17H24ClN3O4S — CID 42655606

IUPAC(2S)-N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide
SMILESCC(C)[C@H](NC(=O)NC1CCS(=O)(=O)C1)C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C17H24ClN3O4S/c1-11(2)15(16(22)19-9-12-3-5-13(18)6-4-12)21-17(23)20-14-7-8-26(24,25)10-14/h3-6,11,14-15H,7-10H2,1-2H3,(H,19,22)(H2,20,21,23)/t14?,15-/m0/s1
InChIKeyWWFFBTIFMYCNSC-LOACHALJSA-N
MW401.92 g/mol
LogP1.47
Rot. Bonds6

About (2S)-N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide

(2S)-N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide (PubChem CID 42655606) has the molecular formula C17H24ClN3O4S and a molecular weight of 401.92 g/mol. Its IUPAC name is (2S)-N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide
PubChem CID42655606
Molecular FormulaC17H24ClN3O4S
Molecular Weight401.92 g/mol
Exact Mass401.12
IUPAC Name(2S)-N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide
SMILESCC(C)[C@H](NC(=O)NC1CCS(=O)(=O)C1)C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C17H24ClN3O4S/c1-11(2)15(16(22)19-9-12-3-5-13(18)6-4-12)21-17(23)20-14-7-8-26(24,25)10-14/h3-6,11,14-15H,7-10H2,1-2H3,(H,19,22)(H2,20,21,23)/t14?,15-/m0/s1
InChIKeyWWFFBTIFMYCNSC-LOACHALJSA-N
XLogP1.47
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide?
The IUPAC name of (2S)-N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide (CID 42655606) is (2S)-N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide.
What is the SMILES notation for (2S)-N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide?
The canonical SMILES for (2S)-N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide is CC(C)[C@H](NC(=O)NC1CCS(=O)(=O)C1)C(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of (2S)-N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide?
The InChIKey is WWFFBTIFMYCNSC-LOACHALJSA-N. The full InChI is InChI=1S/C17H24ClN3O4S/c1-11(2)15(16(22)19-9-12-3-5-13(18)6-4-12)21-17(23)20-14-7-8-26(24,25)10-14/h3-6,11,14-15H,7-10H2,1-2H3,(H,19,22)(H2,20,21,23)/t14?,15-/m0/s1.
What are the key properties of (2S)-N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide?
(2S)-N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide has a molecular weight of 401.92 g/mol, XLogP of 1.47, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide is sourced from PubChem (CID 42655606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).