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

C14H21NO9S — CID 54749015

IUPACethyl 2-[[(2R)-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@@H]([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-DXEWVWIPSA-N
MW379.39 g/mol
LogP-0.55
Rot. Bonds9

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

ethyl 2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylsulfanylbutanoate (PubChem CID 54749015) has the molecular formula C14H21NO9S and a molecular weight of 379.39 g/mol. Its IUPAC name is ethyl 2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl 2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylsulfanylbutanoate
PubChem CID54749015
Molecular FormulaC14H21NO9S
Molecular Weight379.39 g/mol
Exact Mass379.09
IUPAC Nameethyl 2-[[(2R)-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@@H]([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-DXEWVWIPSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-acetamido-3-sulfanylpropanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one
CID 54741366
ethyl 2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]propanoate
CID 54741801
ethyl 2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]propanoate
CID 54749014
(2S)-2-amino-4-methylsulfanylbutanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one
CID 67513308
2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylsulfanylbutanoic acid
CID 69172890
2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]propanoic acid
CID 69174179
[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] (2R)-2-acetamido-3-sulfanylpropanoate
CID 88219582
[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl] N-(3-oxobutan-2-yl)carbamate
CID 145497911
ethyl 2-[[2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylsulfanylbutanoate
CID 145497915
2-acetamido-3-sulfanylpropanoic acid;(2R)-2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one
CID 154927818
magnesium;2-acetamido-3-sulfidopropanoate;2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one
CID 54689970
zinc;2-acetamido-3-sulfidopropanoate;2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one
CID 54725373

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylsulfanylbutanoate?
The IUPAC name of ethyl 2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylsulfanylbutanoate (CID 54749015) is ethyl 2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylsulfanylbutanoate.
What is the SMILES notation for ethyl 2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylsulfanylbutanoate?
The canonical SMILES for ethyl 2-[[(2R)-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@@H]([C@@H](O)CO)OC1=O.
What is the InChIKey of ethyl 2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylsulfanylbutanoate?
The InChIKey is YCMICYXWJCXDDD-DXEWVWIPSA-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-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylsulfanylbutanoate?
ethyl 2-[[(2R)-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-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 54749015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).