2,3-dihydroxybutanedioic acid;1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol

C19H29NO8 — CID 66615141

IUPAC2,3-dihydroxybutanedioic acid;1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol
SMILESC=CCc1ccccc1OCC(O)CNC(C)C.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C15H23NO2.C4H6O6/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3;5-1(3(7)8)2(6)4(9)10/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyMADUQKMQKQDWJH-UHFFFAOYSA-N
MW399.44 g/mol
LogP0.03
Rot. Bonds11

About 2,3-dihydroxybutanedioic acid;1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol

2,3-dihydroxybutanedioic acid;1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol (PubChem CID 66615141) has the molecular formula C19H29NO8 and a molecular weight of 399.44 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol
PubChem CID66615141
Molecular FormulaC19H29NO8
Molecular Weight399.44 g/mol
Exact Mass399.19
IUPAC Name2,3-dihydroxybutanedioic acid;1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol
SMILESC=CCc1ccccc1OCC(O)CNC(C)C.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C15H23NO2.C4H6O6/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3;5-1(3(7)8)2(6)4(9)10/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyMADUQKMQKQDWJH-UHFFFAOYSA-N
XLogP0.03
TPSA156.55 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.44
LogP ≤ 50.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide
CID 21397664
3-[2-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoic acid
CID 21253509
[1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-yl] nitrate
CID 11565574
5-oxo-5-[1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-yl]oxypentanoic acid
CID 15615402
N-propan-2-yl-3-(2-prop-2-enylphenoxy)-2-trimethylsilyloxypropan-1-amine
CID 551707
3-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2-prop-2-enylphenol
CID 71374364
[(2S)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]-dimethyl-propan-2-ylazanium
CID 6543364
2-acetamido-3-(2-prop-2-enylphenoxy)propanoic acid
CID 65442202
1-[2-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 14029276
1-(2-butylphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 21124908
1-[2-(2-methoxyethoxymethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 23471036
1-[2-(2,3-dibromopropyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 11329315

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol?
The IUPAC name of 2,3-dihydroxybutanedioic acid;1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol (CID 66615141) is 2,3-dihydroxybutanedioic acid;1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol is C=CCc1ccccc1OCC(O)CNC(C)C.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol?
The InChIKey is MADUQKMQKQDWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2.C4H6O6/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3;5-1(3(7)8)2(6)4(9)10/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 2,3-dihydroxybutanedioic acid;1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol?
2,3-dihydroxybutanedioic acid;1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol has a molecular weight of 399.44 g/mol, XLogP of 0.03, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol is sourced from PubChem (CID 66615141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).