(2S,3R)-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methyl-N-phenylpentanamide

C17H25N3O4S — CID 42655176

IUPAC(2S,3R)-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methyl-N-phenylpentanamide
SMILESCC[C@@H](C)[C@H](NC(=O)NC1CCS(=O)(=O)C1)C(=O)Nc1ccccc1
InChIInChI=1S/C17H25N3O4S/c1-3-12(2)15(16(21)18-13-7-5-4-6-8-13)20-17(22)19-14-9-10-25(23,24)11-14/h4-8,12,14-15H,3,9-11H2,1-2H3,(H,18,21)(H2,19,20,22)/t12-,14?,15+/m1/s1
InChIKeyBVKKAYVCTAOKGD-ATFAPYMMSA-N
MW367.47 g/mol
LogP1.53
Rot. Bonds6

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

(2S,3R)-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methyl-N-phenylpentanamide (PubChem CID 42655176) has the molecular formula C17H25N3O4S and a molecular weight of 367.47 g/mol. Its IUPAC name is (2S,3R)-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methyl-N-phenylpentanamide.

Molecular Properties

Compound Name(2S,3R)-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methyl-N-phenylpentanamide
PubChem CID42655176
Molecular FormulaC17H25N3O4S
Molecular Weight367.47 g/mol
Exact Mass367.16
IUPAC Name(2S,3R)-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methyl-N-phenylpentanamide
SMILESCC[C@@H](C)[C@H](NC(=O)NC1CCS(=O)(=O)C1)C(=O)Nc1ccccc1
InChIInChI=1S/C17H25N3O4S/c1-3-12(2)15(16(21)18-13-7-5-4-6-8-13)20-17(22)19-14-9-10-25(23,24)11-14/h4-8,12,14-15H,3,9-11H2,1-2H3,(H,18,21)(H2,19,20,22)/t12-,14?,15+/m1/s1
InChIKeyBVKKAYVCTAOKGD-ATFAPYMMSA-N
XLogP1.53
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 ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-N-(4-chlorophenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylpentanamide
CID 39338008
(2S,3R)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methyl-N-(4-methyl-1,3-thiazol-2-yl)pentanamide
CID 51720099
(2S)-N-(4-acetylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylbutanamide
CID 39310533
(2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methyl-N-[4-(trifluoromethyl)phenyl]butanamide
CID 39314643
(2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-(2-fluorophenyl)-3-methylbutanamide
CID 39311196
1-[(2S,3R)-1-(4-acetylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]-3-(1,1-dioxothiolan-3-yl)urea
CID 45493551
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
N-[(2-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide
CID 74827620
N-[4-[(1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]propanamide
CID 102566392
N-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide
CID 74661754
2-[(1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid
CID 61181320

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methyl-N-phenylpentanamide?
The IUPAC name of (2S,3R)-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methyl-N-phenylpentanamide (CID 42655176) is (2S,3R)-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methyl-N-phenylpentanamide.
What is the SMILES notation for (2S,3R)-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methyl-N-phenylpentanamide?
The canonical SMILES for (2S,3R)-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methyl-N-phenylpentanamide is CC[C@@H](C)[C@H](NC(=O)NC1CCS(=O)(=O)C1)C(=O)Nc1ccccc1.
What is the InChIKey of (2S,3R)-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methyl-N-phenylpentanamide?
The InChIKey is BVKKAYVCTAOKGD-ATFAPYMMSA-N. The full InChI is InChI=1S/C17H25N3O4S/c1-3-12(2)15(16(21)18-13-7-5-4-6-8-13)20-17(22)19-14-9-10-25(23,24)11-14/h4-8,12,14-15H,3,9-11H2,1-2H3,(H,18,21)(H2,19,20,22)/t12-,14?,15+/m1/s1.
What are the key properties of (2S,3R)-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methyl-N-phenylpentanamide?
(2S,3R)-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methyl-N-phenylpentanamide has a molecular weight of 367.47 g/mol, XLogP of 1.53, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methyl-N-phenylpentanamide is sourced from PubChem (CID 42655176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).