(4S)-4-[[(2S,4S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-ethylidene-5-methoxycarbonyl-4-methylpyran-2-yl]oxyamino]-5-oxopentanoic acid

C25H31NO11 — CID 123713131

IUPAC(4S)-4-[[(2S,4S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-ethylidene-5-methoxycarbonyl-4-methylpyran-2-yl]oxyamino]-5-oxopentanoic acid
SMILESCC=C1[C@H](ON[C@H](C=O)CCC(=O)O)OC=C(C(=O)OC)[C@@]1(C)CC(=O)OCCc1ccc(O)c(O)c1
InChIInChI=1S/C25H31NO11/c1-4-17-24(37-26-16(13-27)6-8-21(30)31)36-14-18(23(33)34-3)25(17,2)12-22(32)35-10-9-15-5-7-19(28)20(29)11-15/h4-5,7,11,13-14,16,24,26,28-29H,6,8-10,12H2,1-3H3,(H,30,31)/t16-,24-,25-/m0/s1
InChIKeyOSVCPRBHOAKRAH-BBBIZMJLSA-N
MW521.52 g/mol
LogP1.89
Rot. Bonds13

About (4S)-4-[[(2S,4S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-ethylidene-5-methoxycarbonyl-4-methylpyran-2-yl]oxyamino]-5-oxopentanoic acid

(4S)-4-[[(2S,4S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-ethylidene-5-methoxycarbonyl-4-methylpyran-2-yl]oxyamino]-5-oxopentanoic acid (PubChem CID 123713131) has the molecular formula C25H31NO11 and a molecular weight of 521.52 g/mol. Its IUPAC name is (4S)-4-[[(2S,4S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-ethylidene-5-methoxycarbonyl-4-methylpyran-2-yl]oxyamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S,4S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-ethylidene-5-methoxycarbonyl-4-methylpyran-2-yl]oxyamino]-5-oxopentanoic acid
PubChem CID123713131
Molecular FormulaC25H31NO11
Molecular Weight521.52 g/mol
Exact Mass521.19
IUPAC Name(4S)-4-[[(2S,4S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-ethylidene-5-methoxycarbonyl-4-methylpyran-2-yl]oxyamino]-5-oxopentanoic acid
SMILESCC=C1[C@H](ON[C@H](C=O)CCC(=O)O)OC=C(C(=O)OC)[C@@]1(C)CC(=O)OCCc1ccc(O)c(O)c1
InChIInChI=1S/C25H31NO11/c1-4-17-24(37-26-16(13-27)6-8-21(30)31)36-14-18(23(33)34-3)25(17,2)12-22(32)35-10-9-15-5-7-19(28)20(29)11-15/h4-5,7,11,13-14,16,24,26,28-29H,6,8-10,12H2,1-3H3,(H,30,31)/t16-,24-,25-/m0/s1
InChIKeyOSVCPRBHOAKRAH-BBBIZMJLSA-N
XLogP1.89
TPSA177.92 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.52
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S,4S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-ethylidene-5-methoxycarbonyl-4-methylpyran-2-yl]oxyamino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[(2S,4S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-ethylidene-5-methoxycarbonyl-4-methylpyran-2-yl]oxyamino]-5-oxopentanoic acid (CID 123713131) is (4S)-4-[[(2S,4S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-ethylidene-5-methoxycarbonyl-4-methylpyran-2-yl]oxyamino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[(2S,4S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-ethylidene-5-methoxycarbonyl-4-methylpyran-2-yl]oxyamino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[(2S,4S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-ethylidene-5-methoxycarbonyl-4-methylpyran-2-yl]oxyamino]-5-oxopentanoic acid is CC=C1[C@H](ON[C@H](C=O)CCC(=O)O)OC=C(C(=O)OC)[C@@]1(C)CC(=O)OCCc1ccc(O)c(O)c1.
What is the InChIKey of (4S)-4-[[(2S,4S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-ethylidene-5-methoxycarbonyl-4-methylpyran-2-yl]oxyamino]-5-oxopentanoic acid?
The InChIKey is OSVCPRBHOAKRAH-BBBIZMJLSA-N. The full InChI is InChI=1S/C25H31NO11/c1-4-17-24(37-26-16(13-27)6-8-21(30)31)36-14-18(23(33)34-3)25(17,2)12-22(32)35-10-9-15-5-7-19(28)20(29)11-15/h4-5,7,11,13-14,16,24,26,28-29H,6,8-10,12H2,1-3H3,(H,30,31)/t16-,24-,25-/m0/s1.
What are the key properties of (4S)-4-[[(2S,4S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-ethylidene-5-methoxycarbonyl-4-methylpyran-2-yl]oxyamino]-5-oxopentanoic acid?
(4S)-4-[[(2S,4S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-ethylidene-5-methoxycarbonyl-4-methylpyran-2-yl]oxyamino]-5-oxopentanoic acid has a molecular weight of 521.52 g/mol, XLogP of 1.89, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S,4S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-ethylidene-5-methoxycarbonyl-4-methylpyran-2-yl]oxyamino]-5-oxopentanoic acid is sourced from PubChem (CID 123713131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).