ethyl 2-[[2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylsulfanylbutanoate

C14H21NO9S — CID 145497915

IUPACethyl 2-[[2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylsulfanylbutanoate
SMILESCCOC(=O)C(CCSC)NC(=O)OC1=C(O)C([C@@H](O)CO)OC1=O
InChIInChI=1S/C14H21NO9S/c1-3-22-12(19)7(4-5-25-2)15-14(21)24-11-9(18)10(8(17)6-16)23-13(11)20/h7-8,10,16-18H,3-6H2,1-2H3,(H,15,21)/t7?,8-,10?/m0/s1
InChIKeyYCMICYXWJCXDDD-ZCUBBSJVSA-N
MW379.39 g/mol
LogP-0.55
Rot. Bonds9

About ethyl 2-[[2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylsulfanylbutanoate

ethyl 2-[[2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylsulfanylbutanoate (PubChem CID 145497915) has the molecular formula C14H21NO9S and a molecular weight of 379.39 g/mol. Its IUPAC name is ethyl 2-[[2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl 2-[[2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylsulfanylbutanoate
PubChem CID145497915
Molecular FormulaC14H21NO9S
Molecular Weight379.39 g/mol
Exact Mass379.09
IUPAC Nameethyl 2-[[2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylsulfanylbutanoate
SMILESCCOC(=O)C(CCSC)NC(=O)OC1=C(O)C([C@@H](O)CO)OC1=O
InChIInChI=1S/C14H21NO9S/c1-3-22-12(19)7(4-5-25-2)15-14(21)24-11-9(18)10(8(17)6-16)23-13(11)20/h7-8,10,16-18H,3-6H2,1-2H3,(H,15,21)/t7?,8-,10?/m0/s1
InChIKeyYCMICYXWJCXDDD-ZCUBBSJVSA-N
XLogP-0.55
TPSA151.62 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 5-0.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylsulfanylbutanoate?
The IUPAC name of ethyl 2-[[2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylsulfanylbutanoate (CID 145497915) is ethyl 2-[[2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylsulfanylbutanoate.
What is the SMILES notation for ethyl 2-[[2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylsulfanylbutanoate?
The canonical SMILES for ethyl 2-[[2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylsulfanylbutanoate is CCOC(=O)C(CCSC)NC(=O)OC1=C(O)C([C@@H](O)CO)OC1=O.
What is the InChIKey of ethyl 2-[[2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylsulfanylbutanoate?
The InChIKey is YCMICYXWJCXDDD-ZCUBBSJVSA-N. The full InChI is InChI=1S/C14H21NO9S/c1-3-22-12(19)7(4-5-25-2)15-14(21)24-11-9(18)10(8(17)6-16)23-13(11)20/h7-8,10,16-18H,3-6H2,1-2H3,(H,15,21)/t7?,8-,10?/m0/s1.
What are the key properties of ethyl 2-[[2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylsulfanylbutanoate?
ethyl 2-[[2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylsulfanylbutanoate has a molecular weight of 379.39 g/mol, XLogP of -0.55, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 145497915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).