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

C18H25N3O5S — CID 39310533

IUPAC(2S)-N-(4-acetylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylbutanamide
SMILESCC(=O)c1ccc(NC(=O)[C@@H](NC(=O)N[C@H]2CCS(=O)(=O)C2)C(C)C)cc1
InChIInChI=1S/C18H25N3O5S/c1-11(2)16(21-18(24)20-15-8-9-27(25,26)10-15)17(23)19-14-6-4-13(5-7-14)12(3)22/h4-7,11,15-16H,8-10H2,1-3H3,(H,19,23)(H2,20,21,24)/t15-,16-/m0/s1
InChIKeyXSRRNJOMWQOHSX-HOTGVXAUSA-N
MW395.48 g/mol
LogP1.34
Rot. Bonds6

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

(2S)-N-(4-acetylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylbutanamide (PubChem CID 39310533) has the molecular formula C18H25N3O5S and a molecular weight of 395.48 g/mol. Its IUPAC name is (2S)-N-(4-acetylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-(4-acetylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylbutanamide
PubChem CID39310533
Molecular FormulaC18H25N3O5S
Molecular Weight395.48 g/mol
Exact Mass395.15
IUPAC Name(2S)-N-(4-acetylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylbutanamide
SMILESCC(=O)c1ccc(NC(=O)[C@@H](NC(=O)N[C@H]2CCS(=O)(=O)C2)C(C)C)cc1
InChIInChI=1S/C18H25N3O5S/c1-11(2)16(21-18(24)20-15-8-9-27(25,26)10-15)17(23)19-14-6-4-13(5-7-14)12(3)22/h4-7,11,15-16H,8-10H2,1-3H3,(H,19,23)(H2,20,21,24)/t15-,16-/m0/s1
InChIKeyXSRRNJOMWQOHSX-HOTGVXAUSA-N
XLogP1.34
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-(2-fluorophenyl)-3-methylbutanamide
CID 39311196
(2S,3R)-N-(4-chlorophenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylpentanamide
CID 39338008
(2S,3R)-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methyl-N-phenylpentanamide
CID 42655176
2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(4-fluorophenyl)propanamide
CID 75117772
(2S)-N-cycloheptyl-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylbutanamide
CID 51719234
2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(4-methoxyphenyl)propanamide
CID 75117674
N-[(2-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide
CID 74827620
N-(3-acetylphenyl)-4-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzamide
CID 42655672
N-[4-[(1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]propanamide
CID 102566392
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]propanamide
CID 51718280

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-acetylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylbutanamide?
The IUPAC name of (2S)-N-(4-acetylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylbutanamide (CID 39310533) is (2S)-N-(4-acetylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylbutanamide.
What is the SMILES notation for (2S)-N-(4-acetylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylbutanamide?
The canonical SMILES for (2S)-N-(4-acetylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylbutanamide is CC(=O)c1ccc(NC(=O)[C@@H](NC(=O)N[C@H]2CCS(=O)(=O)C2)C(C)C)cc1.
What is the InChIKey of (2S)-N-(4-acetylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylbutanamide?
The InChIKey is XSRRNJOMWQOHSX-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H25N3O5S/c1-11(2)16(21-18(24)20-15-8-9-27(25,26)10-15)17(23)19-14-6-4-13(5-7-14)12(3)22/h4-7,11,15-16H,8-10H2,1-3H3,(H,19,23)(H2,20,21,24)/t15-,16-/m0/s1.
What are the key properties of (2S)-N-(4-acetylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylbutanamide?
(2S)-N-(4-acetylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylbutanamide has a molecular weight of 395.48 g/mol, XLogP of 1.34, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-acetylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylbutanamide is sourced from PubChem (CID 39310533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).