[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate

C15H18ClNO6S — CID 8982661

IUPAC[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate
SMILESC[C@H](OC(=O)COc1cccc(Cl)c1)C(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H18ClNO6S/c1-10(15(19)17-12-5-6-24(20,21)9-12)23-14(18)8-22-13-4-2-3-11(16)7-13/h2-4,7,10,12H,5-6,8-9H2,1H3,(H,17,19)/t10-,12+/m0/s1
InChIKeyXHLOHVOPZHLDTP-CMPLNLGQSA-N
MW375.83 g/mol
LogP0.95
Rot. Bonds6

About [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate

[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate (PubChem CID 8982661) has the molecular formula C15H18ClNO6S and a molecular weight of 375.83 g/mol. Its IUPAC name is [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate.

Molecular Properties

Compound Name[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate
PubChem CID8982661
Molecular FormulaC15H18ClNO6S
Molecular Weight375.83 g/mol
Exact Mass375.05
IUPAC Name[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate
SMILESC[C@H](OC(=O)COc1cccc(Cl)c1)C(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H18ClNO6S/c1-10(15(19)17-12-5-6-24(20,21)9-12)23-14(18)8-22-13-4-2-3-11(16)7-13/h2-4,7,10,12H,5-6,8-9H2,1H3,(H,17,19)/t10-,12+/m0/s1
InChIKeyXHLOHVOPZHLDTP-CMPLNLGQSA-N
XLogP0.95
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.83
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate with MolForge

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Related Compounds

(2R)-2-(3-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
CID 27015562
2-(3-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4805342
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 7803774
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2-propan-2-ylphenoxy)acetate
CID 8938185
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2-propan-2-ylphenoxy)acetate
CID 8938210
1-[2-(3-chlorophenoxy)ethyl]-3-[(3S)-1,1-dioxothiolan-3-yl]-1-methylurea
CID 94173435
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate
CID 55422486
[1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(3-aminophenoxy)acetate
CID 61321535
[(2R)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate
CID 8982728
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (2R)-2-(3-methylphenoxy)propanoate
CID 8737842
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(3-acetylphenoxy)acetate
CID 7903020
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(3-bromophenoxy)acetate
CID 7970509

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate?
The IUPAC name of [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate (CID 8982661) is [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate.
What is the SMILES notation for [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate?
The canonical SMILES for [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate is C[C@H](OC(=O)COc1cccc(Cl)c1)C(=O)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate?
The InChIKey is XHLOHVOPZHLDTP-CMPLNLGQSA-N. The full InChI is InChI=1S/C15H18ClNO6S/c1-10(15(19)17-12-5-6-24(20,21)9-12)23-14(18)8-22-13-4-2-3-11(16)7-13/h2-4,7,10,12H,5-6,8-9H2,1H3,(H,17,19)/t10-,12+/m0/s1.
What are the key properties of [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate?
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate has a molecular weight of 375.83 g/mol, XLogP of 0.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate is sourced from PubChem (CID 8982661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).