(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[ethyl(furan-2-ylmethyl)amino]propanamide

C14H22N2O4S — CID 124839669

IUPAC(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[ethyl(furan-2-ylmethyl)amino]propanamide
SMILESCCN(Cc1ccco1)[C@H](C)C(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H22N2O4S/c1-3-16(9-13-5-4-7-20-13)11(2)14(17)15-12-6-8-21(18,19)10-12/h4-5,7,11-12H,3,6,8-10H2,1-2H3,(H,15,17)/t11-,12+/m1/s1
InChIKeyYGXVLEKWKBDJKM-NEPJUHHUSA-N
MW314.41 g/mol
LogP0.79
Rot. Bonds6

About (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[ethyl(furan-2-ylmethyl)amino]propanamide

(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[ethyl(furan-2-ylmethyl)amino]propanamide (PubChem CID 124839669) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[ethyl(furan-2-ylmethyl)amino]propanamide.

Molecular Properties

Compound Name(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[ethyl(furan-2-ylmethyl)amino]propanamide
PubChem CID124839669
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[ethyl(furan-2-ylmethyl)amino]propanamide
SMILESCCN(Cc1ccco1)[C@H](C)C(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H22N2O4S/c1-3-16(9-13-5-4-7-20-13)11(2)14(17)15-12-6-8-21(18,19)10-12/h4-5,7,11-12H,3,6,8-10H2,1-2H3,(H,15,17)/t11-,12+/m1/s1
InChIKeyYGXVLEKWKBDJKM-NEPJUHHUSA-N
XLogP0.79
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-3-(furan-2-yl)propanamide
CID 110296620
(2S)-2-[benzyl(methyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
CID 51684158
1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111766734
1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]-2-propylguanidine
CID 111766749
N-[(3S)-1,1-dioxothiolan-3-yl]-4-[[ethyl(propan-2-yl)amino]methyl]benzamide
CID 94822687
N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)-3-methylbutanamide
CID 3759925
3-cyclobutyl-1-ethyl-1-(furan-2-ylmethyl)urea
CID 115617674
2-[(1,1-dioxothiolan-3-yl)amino]-N-(furan-2-ylmethyl)acetamide
CID 108996316
N-cyclopentyl-2-[[(3S)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)amino]acetamide
CID 38370943
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[methyl(naphthalen-2-ylmethyl)amino]propanamide
CID 51725116
6-N-(1,1-dioxothiolan-3-yl)-2-N-(furan-2-ylmethyl)pyridine-2,6-dicarboxamide
CID 109097102
N-(1,1-dioxothiolan-3-yl)-2-[methyl(naphthalen-2-ylmethyl)amino]propanamide
CID 17468421

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[ethyl(furan-2-ylmethyl)amino]propanamide?
The IUPAC name of (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[ethyl(furan-2-ylmethyl)amino]propanamide (CID 124839669) is (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[ethyl(furan-2-ylmethyl)amino]propanamide.
What is the SMILES notation for (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[ethyl(furan-2-ylmethyl)amino]propanamide?
The canonical SMILES for (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[ethyl(furan-2-ylmethyl)amino]propanamide is CCN(Cc1ccco1)[C@H](C)C(=O)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[ethyl(furan-2-ylmethyl)amino]propanamide?
The InChIKey is YGXVLEKWKBDJKM-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-3-16(9-13-5-4-7-20-13)11(2)14(17)15-12-6-8-21(18,19)10-12/h4-5,7,11-12H,3,6,8-10H2,1-2H3,(H,15,17)/t11-,12+/m1/s1.
What are the key properties of (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[ethyl(furan-2-ylmethyl)amino]propanamide?
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[ethyl(furan-2-ylmethyl)amino]propanamide has a molecular weight of 314.41 g/mol, XLogP of 0.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[ethyl(furan-2-ylmethyl)amino]propanamide is sourced from PubChem (CID 124839669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).