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

C17H24ClN3O4S — CID 39338008

IUPAC(2S,3R)-N-(4-chlorophenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylpentanamide
SMILESCC[C@@H](C)[C@H](NC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H24ClN3O4S/c1-3-11(2)15(16(22)19-13-6-4-12(18)5-7-13)21-17(23)20-14-8-9-26(24,25)10-14/h4-7,11,14-15H,3,8-10H2,1-2H3,(H,19,22)(H2,20,21,23)/t11-,14+,15+/m1/s1
InChIKeyYIGWDRAFLJHSSM-UGFHNGPFSA-N
MW401.92 g/mol
LogP2.18
Rot. Bonds6

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

(2S,3R)-N-(4-chlorophenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylpentanamide (PubChem CID 39338008) has the molecular formula C17H24ClN3O4S and a molecular weight of 401.92 g/mol. Its IUPAC name is (2S,3R)-N-(4-chlorophenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3R)-N-(4-chlorophenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylpentanamide
PubChem CID39338008
Molecular FormulaC17H24ClN3O4S
Molecular Weight401.92 g/mol
Exact Mass401.12
IUPAC Name(2S,3R)-N-(4-chlorophenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylpentanamide
SMILESCC[C@@H](C)[C@H](NC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H24ClN3O4S/c1-3-11(2)15(16(22)19-13-6-4-12(18)5-7-13)21-17(23)20-14-8-9-26(24,25)10-14/h4-7,11,14-15H,3,8-10H2,1-2H3,(H,19,22)(H2,20,21,23)/t11-,14+,15+/m1/s1
InChIKeyYIGWDRAFLJHSSM-UGFHNGPFSA-N
XLogP2.18
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 ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methyl-N-phenylpentanamide
CID 42655176
(2S)-N-(4-acetylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylbutanamide
CID 39310533
(2S,3R)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methyl-N-(4-methyl-1,3-thiazol-2-yl)pentanamide
CID 51720099
(2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methyl-N-[4-(trifluoromethyl)phenyl]butanamide
CID 39314643
(2S)-N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]propanamide
CID 45495943
2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(4-methoxyphenyl)propanamide
CID 75117674
2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(4-fluorophenyl)propanamide
CID 75117772
1-[(2S,3R)-1-(4-acetylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]-3-(1,1-dioxothiolan-3-yl)urea
CID 45493551
N-[4-[(1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]propanamide
CID 102566392
1-(5-chloro-2-propoxyphenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea
CID 94813762
(2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-(2-fluorophenyl)-3-methylbutanamide
CID 39311196
N-[(2-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide
CID 74827620

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-(4-chlorophenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylpentanamide?
The IUPAC name of (2S,3R)-N-(4-chlorophenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylpentanamide (CID 39338008) is (2S,3R)-N-(4-chlorophenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylpentanamide.
What is the SMILES notation for (2S,3R)-N-(4-chlorophenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylpentanamide?
The canonical SMILES for (2S,3R)-N-(4-chlorophenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylpentanamide is CC[C@@H](C)[C@H](NC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of (2S,3R)-N-(4-chlorophenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylpentanamide?
The InChIKey is YIGWDRAFLJHSSM-UGFHNGPFSA-N. The full InChI is InChI=1S/C17H24ClN3O4S/c1-3-11(2)15(16(22)19-13-6-4-12(18)5-7-13)21-17(23)20-14-8-9-26(24,25)10-14/h4-7,11,14-15H,3,8-10H2,1-2H3,(H,19,22)(H2,20,21,23)/t11-,14+,15+/m1/s1.
What are the key properties of (2S,3R)-N-(4-chlorophenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylpentanamide?
(2S,3R)-N-(4-chlorophenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylpentanamide has a molecular weight of 401.92 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-(4-chlorophenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylpentanamide is sourced from PubChem (CID 39338008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).