(2R,3R)-2,3-dihydroxybutanedioic acid;N-[2-[2-[(E)-2-(1H-indol-4-yl)ethenyl]phenoxy]ethyl]-2-methylpropan-2-amine

C26H32N2O7 — CID 6447721

IUPAC(2R,3R)-2,3-dihydroxybutanedioic acid;N-[2-[2-[(E)-2-(1H-indol-4-yl)ethenyl]phenoxy]ethyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCCOc1ccccc1/C=C/c1cccc2[nH]ccc12.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C22H26N2O.C4H6O6/c1-22(2,3)24-15-16-25-21-10-5-4-7-18(21)12-11-17-8-6-9-20-19(17)13-14-23-20;5-1(3(7)8)2(6)4(9)10/h4-14,23-24H,15-16H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/b12-11+;/t;1-,2-/m.1/s1
InChIKeyOAAFOUPUPPKSKH-ZFEFYOJNSA-N
MW484.55 g/mol
LogP2.98
Rot. Bonds9

About (2R,3R)-2,3-dihydroxybutanedioic acid;N-[2-[2-[(E)-2-(1H-indol-4-yl)ethenyl]phenoxy]ethyl]-2-methylpropan-2-amine

(2R,3R)-2,3-dihydroxybutanedioic acid;N-[2-[2-[(E)-2-(1H-indol-4-yl)ethenyl]phenoxy]ethyl]-2-methylpropan-2-amine (PubChem CID 6447721) has the molecular formula C26H32N2O7 and a molecular weight of 484.55 g/mol. Its IUPAC name is (2R,3R)-2,3-dihydroxybutanedioic acid;N-[2-[2-[(E)-2-(1H-indol-4-yl)ethenyl]phenoxy]ethyl]-2-methylpropan-2-amine.

Molecular Properties

Compound Name(2R,3R)-2,3-dihydroxybutanedioic acid;N-[2-[2-[(E)-2-(1H-indol-4-yl)ethenyl]phenoxy]ethyl]-2-methylpropan-2-amine
PubChem CID6447721
Molecular FormulaC26H32N2O7
Molecular Weight484.55 g/mol
Exact Mass484.22
IUPAC Name(2R,3R)-2,3-dihydroxybutanedioic acid;N-[2-[2-[(E)-2-(1H-indol-4-yl)ethenyl]phenoxy]ethyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCCOc1ccccc1/C=C/c1cccc2[nH]ccc12.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C22H26N2O.C4H6O6/c1-22(2,3)24-15-16-25-21-10-5-4-7-18(21)12-11-17-8-6-9-20-19(17)13-14-23-20;5-1(3(7)8)2(6)4(9)10/h4-14,23-24H,15-16H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/b12-11+;/t;1-,2-/m.1/s1
InChIKeyOAAFOUPUPPKSKH-ZFEFYOJNSA-N
XLogP2.98
TPSA152.11 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.55
LogP ≤ 52.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dihydroxybutanedioic acid;N-[2-[2-[(E)-2-(1H-indol-4-yl)ethenyl]phenoxy]ethyl]-2-methylpropan-2-amine?
The IUPAC name of (2R,3R)-2,3-dihydroxybutanedioic acid;N-[2-[2-[(E)-2-(1H-indol-4-yl)ethenyl]phenoxy]ethyl]-2-methylpropan-2-amine (CID 6447721) is (2R,3R)-2,3-dihydroxybutanedioic acid;N-[2-[2-[(E)-2-(1H-indol-4-yl)ethenyl]phenoxy]ethyl]-2-methylpropan-2-amine.
What is the SMILES notation for (2R,3R)-2,3-dihydroxybutanedioic acid;N-[2-[2-[(E)-2-(1H-indol-4-yl)ethenyl]phenoxy]ethyl]-2-methylpropan-2-amine?
The canonical SMILES for (2R,3R)-2,3-dihydroxybutanedioic acid;N-[2-[2-[(E)-2-(1H-indol-4-yl)ethenyl]phenoxy]ethyl]-2-methylpropan-2-amine is CC(C)(C)NCCOc1ccccc1/C=C/c1cccc2[nH]ccc12.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of (2R,3R)-2,3-dihydroxybutanedioic acid;N-[2-[2-[(E)-2-(1H-indol-4-yl)ethenyl]phenoxy]ethyl]-2-methylpropan-2-amine?
The InChIKey is OAAFOUPUPPKSKH-ZFEFYOJNSA-N. The full InChI is InChI=1S/C22H26N2O.C4H6O6/c1-22(2,3)24-15-16-25-21-10-5-4-7-18(21)12-11-17-8-6-9-20-19(17)13-14-23-20;5-1(3(7)8)2(6)4(9)10/h4-14,23-24H,15-16H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/b12-11+;/t;1-,2-/m.1/s1.
What are the key properties of (2R,3R)-2,3-dihydroxybutanedioic acid;N-[2-[2-[(E)-2-(1H-indol-4-yl)ethenyl]phenoxy]ethyl]-2-methylpropan-2-amine?
(2R,3R)-2,3-dihydroxybutanedioic acid;N-[2-[2-[(E)-2-(1H-indol-4-yl)ethenyl]phenoxy]ethyl]-2-methylpropan-2-amine has a molecular weight of 484.55 g/mol, XLogP of 2.98, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dihydroxybutanedioic acid;N-[2-[2-[(E)-2-(1H-indol-4-yl)ethenyl]phenoxy]ethyl]-2-methylpropan-2-amine is sourced from PubChem (CID 6447721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).