(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxobutanamide

C18H22N2O4S — CID 70330238

IUPAC(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxobutanamide
SMILESO=C(NCCC1CC=CS1)[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C18H22N2O4S/c21-15(17(23)19-8-7-14-6-3-9-25-14)16(22)18(24)20-10-12-4-1-2-5-13(12)11-20/h1-5,9,14-16,21-22H,6-8,10-11H2,(H,19,23)/t14?,15-,16-/m1/s1
InChIKeyXZSYXLACBDSSBF-ANGDWKNPSA-N
MW362.45 g/mol
LogP0.78
Rot. Bonds6

About (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxobutanamide

(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxobutanamide (PubChem CID 70330238) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxobutanamide.

Molecular Properties

Compound Name(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxobutanamide
PubChem CID70330238
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxobutanamide
SMILESO=C(NCCC1CC=CS1)[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C18H22N2O4S/c21-15(17(23)19-8-7-14-6-3-9-25-14)16(22)18(24)20-10-12-4-1-2-5-13(12)11-20/h1-5,9,14-16,21-22H,6-8,10-11H2,(H,19,23)/t14?,15-,16-/m1/s1
InChIKeyXZSYXLACBDSSBF-ANGDWKNPSA-N
XLogP0.78
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxobutanamide?
The IUPAC name of (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxobutanamide (CID 70330238) is (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxobutanamide.
What is the SMILES notation for (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxobutanamide?
The canonical SMILES for (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxobutanamide is O=C(NCCC1CC=CS1)[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2C1.
What is the InChIKey of (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxobutanamide?
The InChIKey is XZSYXLACBDSSBF-ANGDWKNPSA-N. The full InChI is InChI=1S/C18H22N2O4S/c21-15(17(23)19-8-7-14-6-3-9-25-14)16(22)18(24)20-10-12-4-1-2-5-13(12)11-20/h1-5,9,14-16,21-22H,6-8,10-11H2,(H,19,23)/t14?,15-,16-/m1/s1.
What are the key properties of (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxobutanamide?
(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxobutanamide has a molecular weight of 362.45 g/mol, XLogP of 0.78, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[2-(2,3-dihydrothiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxobutanamide is sourced from PubChem (CID 70330238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).