2,3-dihydroxybutanedioic acid;[naphthalen-1-yloxy(oct-2-enoyl)amino] N-prop-2-enylcarbamate

C26H32N2O10 — CID 175532958

IUPAC2,3-dihydroxybutanedioic acid;[naphthalen-1-yloxy(oct-2-enoyl)amino] N-prop-2-enylcarbamate
SMILESC=CCNC(=O)ON(Oc1cccc2ccccc12)C(=O)C=CCCCCC.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C22H26N2O4.C4H6O6/c1-3-5-6-7-8-16-21(25)24(28-22(26)23-17-4-2)27-20-15-11-13-18-12-9-10-14-19(18)20;5-1(3(7)8)2(6)4(9)10/h4,8-16H,2-3,5-7,17H2,1H3,(H,23,26);1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyDYLCBGBBZIFKQX-UHFFFAOYSA-N
MW532.55 g/mol
LogP2.80
Rot. Bonds12

About 2,3-dihydroxybutanedioic acid;[naphthalen-1-yloxy(oct-2-enoyl)amino] N-prop-2-enylcarbamate

2,3-dihydroxybutanedioic acid;[naphthalen-1-yloxy(oct-2-enoyl)amino] N-prop-2-enylcarbamate (PubChem CID 175532958) has the molecular formula C26H32N2O10 and a molecular weight of 532.55 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;[naphthalen-1-yloxy(oct-2-enoyl)amino] N-prop-2-enylcarbamate.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;[naphthalen-1-yloxy(oct-2-enoyl)amino] N-prop-2-enylcarbamate
PubChem CID175532958
Molecular FormulaC26H32N2O10
Molecular Weight532.55 g/mol
Exact Mass532.21
IUPAC Name2,3-dihydroxybutanedioic acid;[naphthalen-1-yloxy(oct-2-enoyl)amino] N-prop-2-enylcarbamate
SMILESC=CCNC(=O)ON(Oc1cccc2ccccc12)C(=O)C=CCCCCC.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C22H26N2O4.C4H6O6/c1-3-5-6-7-8-16-21(25)24(28-22(26)23-17-4-2)27-20-15-11-13-18-12-9-10-14-19(18)20;5-1(3(7)8)2(6)4(9)10/h4,8-16H,2-3,5-7,17H2,1H3,(H,23,26);1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyDYLCBGBBZIFKQX-UHFFFAOYSA-N
XLogP2.80
TPSA182.93 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.55
LogP ≤ 52.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 2,3-dihydroxybutanedioic acid;[naphthalen-1-yloxy(oct-2-enoyl)amino] N-prop-2-enylcarbamate?
The IUPAC name of 2,3-dihydroxybutanedioic acid;[naphthalen-1-yloxy(oct-2-enoyl)amino] N-prop-2-enylcarbamate (CID 175532958) is 2,3-dihydroxybutanedioic acid;[naphthalen-1-yloxy(oct-2-enoyl)amino] N-prop-2-enylcarbamate.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;[naphthalen-1-yloxy(oct-2-enoyl)amino] N-prop-2-enylcarbamate?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;[naphthalen-1-yloxy(oct-2-enoyl)amino] N-prop-2-enylcarbamate is C=CCNC(=O)ON(Oc1cccc2ccccc12)C(=O)C=CCCCCC.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;[naphthalen-1-yloxy(oct-2-enoyl)amino] N-prop-2-enylcarbamate?
The InChIKey is DYLCBGBBZIFKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4.C4H6O6/c1-3-5-6-7-8-16-21(25)24(28-22(26)23-17-4-2)27-20-15-11-13-18-12-9-10-14-19(18)20;5-1(3(7)8)2(6)4(9)10/h4,8-16H,2-3,5-7,17H2,1H3,(H,23,26);1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 2,3-dihydroxybutanedioic acid;[naphthalen-1-yloxy(oct-2-enoyl)amino] N-prop-2-enylcarbamate?
2,3-dihydroxybutanedioic acid;[naphthalen-1-yloxy(oct-2-enoyl)amino] N-prop-2-enylcarbamate has a molecular weight of 532.55 g/mol, XLogP of 2.80, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;[naphthalen-1-yloxy(oct-2-enoyl)amino] N-prop-2-enylcarbamate is sourced from PubChem (CID 175532958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).