ethyl 4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]benzoate

C16H22N2O8 — CID 4983695

IUPACethyl 4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)NC2OC(CO)C(O)C(O)C2O)cc1
InChIInChI=1S/C16H22N2O8/c1-2-25-15(23)8-3-5-9(6-4-8)17-16(24)18-14-13(22)12(21)11(20)10(7-19)26-14/h3-6,10-14,19-22H,2,7H2,1H3,(H2,17,18,24)
InChIKeyMVUGFPZSODNQEX-UHFFFAOYSA-N
MW370.36 g/mol
LogP-1.22
Rot. Bonds5

About ethyl 4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]benzoate

ethyl 4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]benzoate (PubChem CID 4983695) has the molecular formula C16H22N2O8 and a molecular weight of 370.36 g/mol. Its IUPAC name is ethyl 4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]benzoate
PubChem CID4983695
Molecular FormulaC16H22N2O8
Molecular Weight370.36 g/mol
Exact Mass370.14
IUPAC Nameethyl 4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)NC2OC(CO)C(O)C(O)C2O)cc1
InChIInChI=1S/C16H22N2O8/c1-2-25-15(23)8-3-5-9(6-4-8)17-16(24)18-14-13(22)12(21)11(20)10(7-19)26-14/h3-6,10-14,19-22H,2,7H2,1H3,(H2,17,18,24)
InChIKeyMVUGFPZSODNQEX-UHFFFAOYSA-N
XLogP-1.22
TPSA157.58 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.36
LogP ≤ 5-1.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 4-[[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]benzoate
CID 129449560
ethyl 4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoate
CID 100913543
ethyl 4-[4-(cyclopropylcarbamoylamino)anilino]benzoate
CID 112989391
2-(diethylamino)ethyl 4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoate
CID 2728758
ethyl N-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamate
CID 7628008
1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]phenyl]urea
CID 122213600
4-methoxy-N-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]benzamide
CID 57391667
4-[(4-ethoxycarbonylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122076103
4-[(4-ethoxycarbonylphenyl)carbamoylamino]benzoic acid
CID 69242497
1-(4-sulfamoylphenyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea
CID 57394771
ethyl 4-(1-oxaspiro[4.4]nonan-3-ylcarbamoylamino)benzoate
CID 72940176
ethyl 4-[(3,5-dimethylphenyl)carbamoylamino]benzoate
CID 46859841

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]benzoate?
The IUPAC name of ethyl 4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]benzoate (CID 4983695) is ethyl 4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]benzoate.
What is the SMILES notation for ethyl 4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]benzoate?
The canonical SMILES for ethyl 4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)NC2OC(CO)C(O)C(O)C2O)cc1.
What is the InChIKey of ethyl 4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]benzoate?
The InChIKey is MVUGFPZSODNQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O8/c1-2-25-15(23)8-3-5-9(6-4-8)17-16(24)18-14-13(22)12(21)11(20)10(7-19)26-14/h3-6,10-14,19-22H,2,7H2,1H3,(H2,17,18,24).
What are the key properties of ethyl 4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]benzoate?
ethyl 4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]benzoate has a molecular weight of 370.36 g/mol, XLogP of -1.22, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]benzoate is sourced from PubChem (CID 4983695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).