3-hydroxy-N-[(3S,4R)-4-[3-(4-methoxyphenyl)propanoylamino]-1,1-dioxothiolan-3-yl]cyclobutane-1-carboxamide

C19H26N2O6S — CID 138807843

IUPAC3-hydroxy-N-[(3S,4R)-4-[3-(4-methoxyphenyl)propanoylamino]-1,1-dioxothiolan-3-yl]cyclobutane-1-carboxamide
SMILESCOc1ccc(CCC(=O)N[C@H]2CS(=O)(=O)C[C@H]2NC(=O)C2CC(O)C2)cc1
InChIInChI=1S/C19H26N2O6S/c1-27-15-5-2-12(3-6-15)4-7-18(23)20-16-10-28(25,26)11-17(16)21-19(24)13-8-14(22)9-13/h2-3,5-6,13-14,16-17,22H,4,7-11H2,1H3,(H,20,23)(H,21,24)/t13?,14?,16-,17+/m0/s1
InChIKeyGCRZRQYHIJLLBV-YQEWQEHLSA-N
MW410.49 g/mol
LogP-0.20
Rot. Bonds7

About 3-hydroxy-N-[(3S,4R)-4-[3-(4-methoxyphenyl)propanoylamino]-1,1-dioxothiolan-3-yl]cyclobutane-1-carboxamide

3-hydroxy-N-[(3S,4R)-4-[3-(4-methoxyphenyl)propanoylamino]-1,1-dioxothiolan-3-yl]cyclobutane-1-carboxamide (PubChem CID 138807843) has the molecular formula C19H26N2O6S and a molecular weight of 410.49 g/mol. Its IUPAC name is 3-hydroxy-N-[(3S,4R)-4-[3-(4-methoxyphenyl)propanoylamino]-1,1-dioxothiolan-3-yl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-hydroxy-N-[(3S,4R)-4-[3-(4-methoxyphenyl)propanoylamino]-1,1-dioxothiolan-3-yl]cyclobutane-1-carboxamide
PubChem CID138807843
Molecular FormulaC19H26N2O6S
Molecular Weight410.49 g/mol
Exact Mass410.15
IUPAC Name3-hydroxy-N-[(3S,4R)-4-[3-(4-methoxyphenyl)propanoylamino]-1,1-dioxothiolan-3-yl]cyclobutane-1-carboxamide
SMILESCOc1ccc(CCC(=O)N[C@H]2CS(=O)(=O)C[C@H]2NC(=O)C2CC(O)C2)cc1
InChIInChI=1S/C19H26N2O6S/c1-27-15-5-2-12(3-6-15)4-7-18(23)20-16-10-28(25,26)11-17(16)21-19(24)13-8-14(22)9-13/h2-3,5-6,13-14,16-17,22H,4,7-11H2,1H3,(H,20,23)(H,21,24)/t13?,14?,16-,17+/m0/s1
InChIKeyGCRZRQYHIJLLBV-YQEWQEHLSA-N
XLogP-0.20
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)propanamide
CID 78910672
N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenyl)acetamide
CID 41111404
N-(4-chlorocyclohexyl)-3-(4-methoxyphenyl)propanamide
CID 114297242
N-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)propanamide
CID 115338863
N-[(1S,3S,4S)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-3-(4-methoxyphenyl)propanamide
CID 98783683
N-(2-aminocycloheptyl)-3-(4-methoxyphenyl)propanamide
CID 63257730
N-(2-carbamothioylcyclopentyl)-3-(4-methoxyphenyl)propanamide
CID 62956927
N-(1-ethylpiperidin-4-yl)-3-(4-methoxyphenyl)propanamide
CID 17250230
(1S,3S,4S)-N-cyclopropyl-3-methoxy-4-[4-(4-methoxyphenyl)butanoylamino]cyclohexane-1-carboxamide
CID 155491944
3-(4-methoxyphenyl)-N-piperidin-4-ylpropanamide;hydrochloride
CID 119388852
1-(1-adamantyl)-3-(4-methoxyphenyl)propan-1-one
CID 135008863
N-[(3R,4R)-4-hydroxyoxan-3-yl]-4-(4-methoxyphenyl)butanamide
CID 91797072

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[(3S,4R)-4-[3-(4-methoxyphenyl)propanoylamino]-1,1-dioxothiolan-3-yl]cyclobutane-1-carboxamide?
The IUPAC name of 3-hydroxy-N-[(3S,4R)-4-[3-(4-methoxyphenyl)propanoylamino]-1,1-dioxothiolan-3-yl]cyclobutane-1-carboxamide (CID 138807843) is 3-hydroxy-N-[(3S,4R)-4-[3-(4-methoxyphenyl)propanoylamino]-1,1-dioxothiolan-3-yl]cyclobutane-1-carboxamide.
What is the SMILES notation for 3-hydroxy-N-[(3S,4R)-4-[3-(4-methoxyphenyl)propanoylamino]-1,1-dioxothiolan-3-yl]cyclobutane-1-carboxamide?
The canonical SMILES for 3-hydroxy-N-[(3S,4R)-4-[3-(4-methoxyphenyl)propanoylamino]-1,1-dioxothiolan-3-yl]cyclobutane-1-carboxamide is COc1ccc(CCC(=O)N[C@H]2CS(=O)(=O)C[C@H]2NC(=O)C2CC(O)C2)cc1.
What is the InChIKey of 3-hydroxy-N-[(3S,4R)-4-[3-(4-methoxyphenyl)propanoylamino]-1,1-dioxothiolan-3-yl]cyclobutane-1-carboxamide?
The InChIKey is GCRZRQYHIJLLBV-YQEWQEHLSA-N. The full InChI is InChI=1S/C19H26N2O6S/c1-27-15-5-2-12(3-6-15)4-7-18(23)20-16-10-28(25,26)11-17(16)21-19(24)13-8-14(22)9-13/h2-3,5-6,13-14,16-17,22H,4,7-11H2,1H3,(H,20,23)(H,21,24)/t13?,14?,16-,17+/m0/s1.
What are the key properties of 3-hydroxy-N-[(3S,4R)-4-[3-(4-methoxyphenyl)propanoylamino]-1,1-dioxothiolan-3-yl]cyclobutane-1-carboxamide?
3-hydroxy-N-[(3S,4R)-4-[3-(4-methoxyphenyl)propanoylamino]-1,1-dioxothiolan-3-yl]cyclobutane-1-carboxamide has a molecular weight of 410.49 g/mol, XLogP of -0.20, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[(3S,4R)-4-[3-(4-methoxyphenyl)propanoylamino]-1,1-dioxothiolan-3-yl]cyclobutane-1-carboxamide is sourced from PubChem (CID 138807843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).