[(3R)-2-oxooxolan-3-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate

C16H18ClNO5S — CID 7906614

IUPAC[(3R)-2-oxooxolan-3-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)O[C@@H]1CCOC1=O
InChIInChI=1S/C16H18ClNO5S/c1-24-9-7-12(15(20)23-13-6-8-22-16(13)21)18-14(19)10-2-4-11(17)5-3-10/h2-5,12-13H,6-9H2,1H3,(H,18,19)/t12-,13+/m0/s1
InChIKeyRDWUNSFNXFXJPV-QWHCGFSZSA-N
MW371.84 g/mol
LogP2.05
Rot. Bonds7

About [(3R)-2-oxooxolan-3-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate

[(3R)-2-oxooxolan-3-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 7906614) has the molecular formula C16H18ClNO5S and a molecular weight of 371.84 g/mol. Its IUPAC name is [(3R)-2-oxooxolan-3-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[(3R)-2-oxooxolan-3-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
PubChem CID7906614
Molecular FormulaC16H18ClNO5S
Molecular Weight371.84 g/mol
Exact Mass371.06
IUPAC Name[(3R)-2-oxooxolan-3-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)O[C@@H]1CCOC1=O
InChIInChI=1S/C16H18ClNO5S/c1-24-9-7-12(15(20)23-13-6-8-22-16(13)21)18-14(19)10-2-4-11(17)5-3-10/h2-5,12-13H,6-9H2,1H3,(H,18,19)/t12-,13+/m0/s1
InChIKeyRDWUNSFNXFXJPV-QWHCGFSZSA-N
XLogP2.05
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.84
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R)-2-oxooxolan-3-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of [(3R)-2-oxooxolan-3-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate (CID 7906614) is [(3R)-2-oxooxolan-3-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for [(3R)-2-oxooxolan-3-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for [(3R)-2-oxooxolan-3-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate is CSCC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)O[C@@H]1CCOC1=O.
What is the InChIKey of [(3R)-2-oxooxolan-3-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is RDWUNSFNXFXJPV-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H18ClNO5S/c1-24-9-7-12(15(20)23-13-6-8-22-16(13)21)18-14(19)10-2-4-11(17)5-3-10/h2-5,12-13H,6-9H2,1H3,(H,18,19)/t12-,13+/m0/s1.
What are the key properties of [(3R)-2-oxooxolan-3-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
[(3R)-2-oxooxolan-3-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 371.84 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2-oxooxolan-3-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 7906614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).