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

C16H22FN3O4S — CID 39311196

IUPAC(2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-(2-fluorophenyl)-3-methylbutanamide
SMILESCC(C)[C@H](NC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)Nc1ccccc1F
InChIInChI=1S/C16H22FN3O4S/c1-10(2)14(15(21)19-13-6-4-3-5-12(13)17)20-16(22)18-11-7-8-25(23,24)9-11/h3-6,10-11,14H,7-9H2,1-2H3,(H,19,21)(H2,18,20,22)/t11-,14+/m1/s1
InChIKeyYJFRLNHHPJPGPB-RISCZKNCSA-N
MW371.43 g/mol
LogP1.28
Rot. Bonds5

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

(2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-(2-fluorophenyl)-3-methylbutanamide (PubChem CID 39311196) has the molecular formula C16H22FN3O4S and a molecular weight of 371.43 g/mol. Its IUPAC name is (2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-(2-fluorophenyl)-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-(2-fluorophenyl)-3-methylbutanamide
PubChem CID39311196
Molecular FormulaC16H22FN3O4S
Molecular Weight371.43 g/mol
Exact Mass371.13
IUPAC Name(2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-(2-fluorophenyl)-3-methylbutanamide
SMILESCC(C)[C@H](NC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)Nc1ccccc1F
InChIInChI=1S/C16H22FN3O4S/c1-10(2)14(15(21)19-13-6-4-3-5-12(13)17)20-16(22)18-11-7-8-25(23,24)9-11/h3-6,10-11,14H,7-9H2,1-2H3,(H,19,21)(H2,18,20,22)/t11-,14+/m1/s1
InChIKeyYJFRLNHHPJPGPB-RISCZKNCSA-N
XLogP1.28
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methyl-N-[4-(trifluoromethyl)phenyl]butanamide
CID 39314643
N-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide
CID 74661754
(2S)-N-(4-acetylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylbutanamide
CID 39310533
N-[(2-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide
CID 74827620
(2S,3R)-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methyl-N-phenylpentanamide
CID 42655176
(2S)-N-cycloheptyl-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylbutanamide
CID 51719234
1-(1,1-dioxothiolan-3-yl)-3-(2-hydroxyphenyl)urea
CID 102566980
2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(4-fluorophenyl)propanamide
CID 75117772
(2S,3R)-N-(4-chlorophenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylpentanamide
CID 39338008
1-(2-chlorophenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea
CID 7256191
2-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzoic acid
CID 61182882
methyl 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzoate
CID 71691549

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-(2-fluorophenyl)-3-methylbutanamide?
The IUPAC name of (2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-(2-fluorophenyl)-3-methylbutanamide (CID 39311196) is (2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-(2-fluorophenyl)-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-(2-fluorophenyl)-3-methylbutanamide?
The canonical SMILES for (2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-(2-fluorophenyl)-3-methylbutanamide is CC(C)[C@H](NC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)Nc1ccccc1F.
What is the InChIKey of (2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-(2-fluorophenyl)-3-methylbutanamide?
The InChIKey is YJFRLNHHPJPGPB-RISCZKNCSA-N. The full InChI is InChI=1S/C16H22FN3O4S/c1-10(2)14(15(21)19-13-6-4-3-5-12(13)17)20-16(22)18-11-7-8-25(23,24)9-11/h3-6,10-11,14H,7-9H2,1-2H3,(H,19,21)(H2,18,20,22)/t11-,14+/m1/s1.
What are the key properties of (2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-(2-fluorophenyl)-3-methylbutanamide?
(2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-(2-fluorophenyl)-3-methylbutanamide has a molecular weight of 371.43 g/mol, XLogP of 1.28, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-(2-fluorophenyl)-3-methylbutanamide is sourced from PubChem (CID 39311196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).