ethyl 2-[[6-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-4-oxopyran-2-carbonyl]amino]-3-sulfanylpropanoate

C17H22N2O8S2 — CID 58451999

IUPACethyl 2-[[6-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-4-oxopyran-2-carbonyl]amino]-3-sulfanylpropanoate
SMILESCCOC(=O)C(CS)NC(=O)c1cc(=O)cc(C(=O)NC(CS)C(=O)OCC)o1
InChIInChI=1S/C17H22N2O8S2/c1-3-25-16(23)10(7-28)18-14(21)12-5-9(20)6-13(27-12)15(22)19-11(8-29)17(24)26-4-2/h5-6,10-11,28-29H,3-4,7-8H2,1-2H3,(H,18,21)(H,19,22)
InChIKeyACSKDHRFKOMDTC-UHFFFAOYSA-N
MW446.50 g/mol
LogP-0.18
Rot. Bonds10

About ethyl 2-[[6-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-4-oxopyran-2-carbonyl]amino]-3-sulfanylpropanoate

ethyl 2-[[6-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-4-oxopyran-2-carbonyl]amino]-3-sulfanylpropanoate (PubChem CID 58451999) has the molecular formula C17H22N2O8S2 and a molecular weight of 446.50 g/mol. Its IUPAC name is ethyl 2-[[6-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-4-oxopyran-2-carbonyl]amino]-3-sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-[[6-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-4-oxopyran-2-carbonyl]amino]-3-sulfanylpropanoate
PubChem CID58451999
Molecular FormulaC17H22N2O8S2
Molecular Weight446.50 g/mol
Exact Mass446.08
IUPAC Nameethyl 2-[[6-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-4-oxopyran-2-carbonyl]amino]-3-sulfanylpropanoate
SMILESCCOC(=O)C(CS)NC(=O)c1cc(=O)cc(C(=O)NC(CS)C(=O)OCC)o1
InChIInChI=1S/C17H22N2O8S2/c1-3-25-16(23)10(7-28)18-14(21)12-5-9(20)6-13(27-12)15(22)19-11(8-29)17(24)26-4-2/h5-6,10-11,28-29H,3-4,7-8H2,1-2H3,(H,18,21)(H,19,22)
InChIKeyACSKDHRFKOMDTC-UHFFFAOYSA-N
XLogP-0.18
TPSA141.01 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 5-0.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze ethyl 2-[[6-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-4-oxopyran-2-carbonyl]amino]-3-sulfanylpropanoate with MolForge

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Related Compounds

ethyl 2-[[4-[4-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]phenyl]benzoyl]amino]-3-sulfanylpropanoate
CID 58451974
ethane;ethyl (2R)-2-(propanoylamino)-3-sulfanylpropanoate
CID 145330835
ethyl (2R)-2-[[5-[(4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-3-sulfanylpropanoate
CID 19465420
ethyl (2R)-2-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-carbonyl]amino]-3-sulfanylpropanoate
CID 19415733
ethyl (2R)-2-[[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carbonyl]amino]-3-sulfanylpropanoate
CID 19461268
ethyl (2R)-3-sulfanyl-2-[[2-(2-sulfanylethylamino)acetyl]amino]propanoate
CID 87759744
ethyl (2R)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-3-sulfanylpropanoate
CID 19473969
ethyl (2R)-2-[2-[[(2R)-1-ethoxy-1-oxo-3-sulfanylpropan-2-yl]amino]ethylamino]-3-sulfanylpropanoate;technetium-99
CID 23650814
ethyl (2R)-2-(phenylmethoxycarbonylamino)-3-sulfanylpropanoate
CID 7068918
ethyl (2R)-2-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-sulfanylpropanoate
CID 19514502
ethyl (2R)-2-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-3-sulfanylpropanoate
CID 19475846
ethyl (2S)-2-(methylamino)-3-sulfanylpropanoate;hydrochloride
CID 87974217

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-4-oxopyran-2-carbonyl]amino]-3-sulfanylpropanoate?
The IUPAC name of ethyl 2-[[6-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-4-oxopyran-2-carbonyl]amino]-3-sulfanylpropanoate (CID 58451999) is ethyl 2-[[6-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-4-oxopyran-2-carbonyl]amino]-3-sulfanylpropanoate.
What is the SMILES notation for ethyl 2-[[6-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-4-oxopyran-2-carbonyl]amino]-3-sulfanylpropanoate?
The canonical SMILES for ethyl 2-[[6-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-4-oxopyran-2-carbonyl]amino]-3-sulfanylpropanoate is CCOC(=O)C(CS)NC(=O)c1cc(=O)cc(C(=O)NC(CS)C(=O)OCC)o1.
What is the InChIKey of ethyl 2-[[6-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-4-oxopyran-2-carbonyl]amino]-3-sulfanylpropanoate?
The InChIKey is ACSKDHRFKOMDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O8S2/c1-3-25-16(23)10(7-28)18-14(21)12-5-9(20)6-13(27-12)15(22)19-11(8-29)17(24)26-4-2/h5-6,10-11,28-29H,3-4,7-8H2,1-2H3,(H,18,21)(H,19,22).
What are the key properties of ethyl 2-[[6-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-4-oxopyran-2-carbonyl]amino]-3-sulfanylpropanoate?
ethyl 2-[[6-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-4-oxopyran-2-carbonyl]amino]-3-sulfanylpropanoate has a molecular weight of 446.50 g/mol, XLogP of -0.18, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-4-oxopyran-2-carbonyl]amino]-3-sulfanylpropanoate is sourced from PubChem (CID 58451999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).