[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoate

C18H25NO10 — CID 102239067

IUPAC[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoate
SMILESO=C(CCC(=O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C18H25NO10/c20-10-2-1-9(7-11(10)21)5-6-19-13(22)3-4-14(23)28-8-12-15(24)16(25)17(26)18(27)29-12/h1-2,7,12,15-18,20-21,24-27H,3-6,8H2,(H,19,22)/t12-,15-,16+,17-,18+/m1/s1
InChIKeyMUKGDFRXFWTDJT-CUWKQTPXSA-N
MW415.40 g/mol
LogP-2.12
Rot. Bonds8

About [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoate

[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoate (PubChem CID 102239067) has the molecular formula C18H25NO10 and a molecular weight of 415.40 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoate
PubChem CID102239067
Molecular FormulaC18H25NO10
Molecular Weight415.40 g/mol
Exact Mass415.15
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoate
SMILESO=C(CCC(=O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C18H25NO10/c20-10-2-1-9(7-11(10)21)5-6-19-13(22)3-4-14(23)28-8-12-15(24)16(25)17(26)18(27)29-12/h1-2,7,12,15-18,20-21,24-27H,3-6,8H2,(H,19,22)/t12-,15-,16+,17-,18+/m1/s1
InChIKeyMUKGDFRXFWTDJT-CUWKQTPXSA-N
XLogP-2.12
TPSA186.01 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.40
LogP ≤ 5-2.12
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoate 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,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)propanoate
CID 102340681
[(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
(3,4,5,6-tetrahydroxyoxan-2-yl)methyl 3,4-dihydroxybenzoate
CID 74323795
[(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] N-[2-(3,4-dihydroxyphenyl)ethyl]carbamate
CID 11078863
N-[2-(3,4-dihydroxyphenyl)ethyl]-3-methoxypropanamide
CID 90161790
3-(3,4-dihydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;molecular iodine
CID 158576391
[(2R,3R,4S,5R,6R)-4-[(2S,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)propanoate
CID 58038911
(3,4,5,6-tetrahydroxyoxan-2-yl)methyl 4-[2-(3,4-dihydroxyphenyl)ethenyl]benzoate;hydrobromide
CID 68978666
4-O-ethenyl 1-O-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] butanedioate
CID 102410329
4-O-ethenyl 1-O-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] butanedioate
CID 101332396
[2-methyl-2-(3-methylbutoxy)propyl] 5-[2-(3,4-dihydroxyphenyl)ethylamino]-5-oxopentanoate
CID 177320797
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-hydroxybenzoate
CID 11055674

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoate (CID 102239067) is [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoate is O=C(CCC(=O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O)NCCc1ccc(O)c(O)c1.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoate?
The InChIKey is MUKGDFRXFWTDJT-CUWKQTPXSA-N. The full InChI is InChI=1S/C18H25NO10/c20-10-2-1-9(7-11(10)21)5-6-19-13(22)3-4-14(23)28-8-12-15(24)16(25)17(26)18(27)29-12/h1-2,7,12,15-18,20-21,24-27H,3-6,8H2,(H,19,22)/t12-,15-,16+,17-,18+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoate?
[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoate has a molecular weight of 415.40 g/mol, XLogP of -2.12, 8 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoate is sourced from PubChem (CID 102239067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).