[(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

C24H30N2O10 — CID 101239089

About [(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

[(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 (PubChem CID 101239089) has the molecular formula C24H30N2O10 and a molecular weight of 506.51 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 101239089
• Molecular Formula: C24H30N2O10
• Molecular Weight: 506.51 g/mol
• Exact Mass: 506.19
• IUPAC Name: [(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
• SMILES: O=C(NC(Cc1ccccc1)C(=O)NCCc1ccc(O)c(O)c1)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C24H30N2O10/c27-16-7-6-14(11-17(16)28)8-9-25-22(32)15(10-13-4-2-1-3-5-13)26-24(34)35-12-18-19(29)20(30)21(31)23(33)36-18/h1-7,11,15,18-21,23,27-31,33H,8-10,12H2,(H,25,32)(H,26,34)/t15?,18-,19-,20+,21-,23?/m1/s1
• InChIKey: YYAIWFUOCIHUQR-FHTAIKAESA-N
• XLogP: -1.11
• TPSA: 198.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.51
LogP ≤ 5	-1.11
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is O=C(NC(Cc1ccccc1)C(=O)NCCc1ccc(O)c(O)c1)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(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?

The InChIKey is YYAIWFUOCIHUQR-FHTAIKAESA-N. The full InChI is InChI=1S/C24H30N2O10/c27-16-7-6-14(11-17(16)28)8-9-25-22(32)15(10-13-4-2-1-3-5-13)26-24(34)35-12-18-19(29)20(30)21(31)23(33)36-18/h1-7,11,15,18-21,23,27-31,33H,8-10,12H2,(H,25,32)(H,26,34)/t15?,18-,19-,20+,21-,23?/m1/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 506.51 g/mol, XLogP of -1.11, 9 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 101239089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).