3-[[2-carboxy-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxycarbonylamino]ethyl]disulfanyl]-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxycarbonylamino]propanoic acid

C20H32N2O18S2 — CID 53380619

IUPAC3-[[2-carboxy-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxycarbonylamino]ethyl]disulfanyl]-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxycarbonylamino]propanoic acid
SMILESO=C(NC(CSSCC(NC(=O)OCC1OC(O)C(O)C(O)C1O)C(=O)O)C(=O)O)OCC1OC(O)C(O)C(O)C1O
InChIInChI=1S/C20H32N2O18S2/c23-9-7(39-17(33)13(27)11(9)25)1-37-19(35)21-5(15(29)30)3-41-42-4-6(16(31)32)22-20(36)38-2-8-10(24)12(26)14(28)18(34)40-8/h5-14,17-18,23-28,33-34H,1-4H2,(H,21,35)(H,22,36)(H,29,30)(H,31,32)
InChIKeyBVOKQYQVPKUVMR-UHFFFAOYSA-N
MW652.61 g/mol
LogP-5.67
Rot. Bonds13

About 3-[[2-carboxy-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxycarbonylamino]ethyl]disulfanyl]-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxycarbonylamino]propanoic acid

3-[[2-carboxy-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxycarbonylamino]ethyl]disulfanyl]-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxycarbonylamino]propanoic acid (PubChem CID 53380619) has the molecular formula C20H32N2O18S2 and a molecular weight of 652.61 g/mol. Its IUPAC name is 3-[[2-carboxy-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxycarbonylamino]ethyl]disulfanyl]-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-carboxy-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxycarbonylamino]ethyl]disulfanyl]-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxycarbonylamino]propanoic acid
PubChem CID53380619
Molecular FormulaC20H32N2O18S2
Molecular Weight652.61 g/mol
Exact Mass652.11
IUPAC Name3-[[2-carboxy-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxycarbonylamino]ethyl]disulfanyl]-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxycarbonylamino]propanoic acid
SMILESO=C(NC(CSSCC(NC(=O)OCC1OC(O)C(O)C(O)C1O)C(=O)O)C(=O)O)OCC1OC(O)C(O)C(O)C1O
InChIInChI=1S/C20H32N2O18S2/c23-9-7(39-17(33)13(27)11(9)25)1-37-19(35)21-5(15(29)30)3-41-42-4-6(16(31)32)22-20(36)38-2-8-10(24)12(26)14(28)18(34)40-8/h5-14,17-18,23-28,33-34H,1-4H2,(H,21,35)(H,22,36)(H,29,30)(H,31,32)
InChIKeyBVOKQYQVPKUVMR-UHFFFAOYSA-N
XLogP-5.67
TPSA331.56 Ų
H-Bond Donors12
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500652.61
LogP ≤ 5-5.67
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 3-[[2-carboxy-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxycarbonylamino]ethyl]disulfanyl]-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxycarbonylamino]propanoic acid with MolForge

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Related Compounds

[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]propyl]disulfanyl]propanoate
CID 124939276
[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]propyl]disulfanyl]propanoate
CID 124939275
[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl N-ethylcarbamate
CID 101002627
methyl [(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl carbonate
CID 10399290
methyl [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl carbonate
CID 10331746
3-[[3-methoxy-3-oxo-2-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxycarbonylamino]propyl]disulfanyl]-2-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxycarbonylamino]propanoic acid
CID 172813126
[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-methylprop-2-enoate
CID 123175000
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 101239089
3-(methyldisulfanyl)-2-(propoxycarbonylamino)propanoic acid
CID 89040713
3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonylamino]propane-1-sulfinate
CID 90322093
(2S,3S,4S,5S,6R)-6-(aminooxymethyl)oxane-2,3,4,5-tetrol
CID 156617029
[(2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 95369557

Frequently Asked Questions

What is the IUPAC name of 3-[[2-carboxy-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxycarbonylamino]ethyl]disulfanyl]-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxycarbonylamino]propanoic acid?
The IUPAC name of 3-[[2-carboxy-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxycarbonylamino]ethyl]disulfanyl]-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxycarbonylamino]propanoic acid (CID 53380619) is 3-[[2-carboxy-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxycarbonylamino]ethyl]disulfanyl]-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-[[2-carboxy-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxycarbonylamino]ethyl]disulfanyl]-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxycarbonylamino]propanoic acid?
The canonical SMILES for 3-[[2-carboxy-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxycarbonylamino]ethyl]disulfanyl]-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxycarbonylamino]propanoic acid is O=C(NC(CSSCC(NC(=O)OCC1OC(O)C(O)C(O)C1O)C(=O)O)C(=O)O)OCC1OC(O)C(O)C(O)C1O.
What is the InChIKey of 3-[[2-carboxy-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxycarbonylamino]ethyl]disulfanyl]-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxycarbonylamino]propanoic acid?
The InChIKey is BVOKQYQVPKUVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O18S2/c23-9-7(39-17(33)13(27)11(9)25)1-37-19(35)21-5(15(29)30)3-41-42-4-6(16(31)32)22-20(36)38-2-8-10(24)12(26)14(28)18(34)40-8/h5-14,17-18,23-28,33-34H,1-4H2,(H,21,35)(H,22,36)(H,29,30)(H,31,32).
What are the key properties of 3-[[2-carboxy-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxycarbonylamino]ethyl]disulfanyl]-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxycarbonylamino]propanoic acid?
3-[[2-carboxy-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxycarbonylamino]ethyl]disulfanyl]-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxycarbonylamino]propanoic acid has a molecular weight of 652.61 g/mol, XLogP of -5.67, 13 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-carboxy-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxycarbonylamino]ethyl]disulfanyl]-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxycarbonylamino]propanoic acid is sourced from PubChem (CID 53380619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).