2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;2-hydroxybutanedioic acid

C23H39NO7 — CID 71498757

IUPAC2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;2-hydroxybutanedioic acid
SMILESCCCCCCCCc1ccc(CCC(N)(CO)CO)cc1.O=C(O)CC(O)C(=O)O
InChIInChI=1S/C19H33NO2.C4H6O5/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22;5-2(4(8)9)1-3(6)7/h9-12,21-22H,2-8,13-16,20H2,1H3;2,5H,1H2,(H,6,7)(H,8,9)
InChIKeyIXEQUJWNDCXZIS-UHFFFAOYSA-N
MW441.57 g/mol
LogP2.11
Rot. Bonds15

About 2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;2-hydroxybutanedioic acid

2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;2-hydroxybutanedioic acid (PubChem CID 71498757) has the molecular formula C23H39NO7 and a molecular weight of 441.57 g/mol. Its IUPAC name is 2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;2-hydroxybutanedioic acid
PubChem CID71498757
Molecular FormulaC23H39NO7
Molecular Weight441.57 g/mol
Exact Mass441.27
IUPAC Name2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;2-hydroxybutanedioic acid
SMILESCCCCCCCCc1ccc(CCC(N)(CO)CO)cc1.O=C(O)CC(O)C(=O)O
InChIInChI=1S/C19H33NO2.C4H6O5/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22;5-2(4(8)9)1-3(6)7/h9-12,21-22H,2-8,13-16,20H2,1H3;2,5H,1H2,(H,6,7)(H,8,9)
InChIKeyIXEQUJWNDCXZIS-UHFFFAOYSA-N
XLogP2.11
TPSA161.31 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.57
LogP ≤ 52.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol
CID 46207226
2-amino-2-[2-(4-decylphenyl)ethyl]propane-1,3-diol
CID 10595435
2-amino-2-[2-(4-heptylphenyl)ethyl]propane-1,3-diol;hydrochloride
CID 45261202
2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;hydrate
CID 46203920
2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;propanoate;hydrochloride
CID 131731260
2-amino-2-[3-(4-heptylphenyl)propyl]propane-1,3-diol;hydrochloride
CID 45264761
6-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]hexanoic acid;hydrochloride
CID 71316995
[2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butyl] acetate;2,2,2-trifluoroacetic acid
CID 139025028
1-[4-[3,6-diamino-4,5-dihydroxy-3,6-bis(hydroxymethyl)-8-(4-octylphenyl)octyl]phenyl]-5-phenylpentan-1-one
CID 57436145
2-amino-2-[2-(4-tridecoxyphenyl)ethyl]propane-1,3-diol
CID 11223128
2-amino-2-[2-(4-hexoxyphenyl)ethyl]propane-1,3-diol
CID 11483309
2-amino-1-chloro-2-[4-(4-octylphenyl)butyl]propane-1,3-diol
CID 142628691

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;2-hydroxybutanedioic acid?
The IUPAC name of 2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;2-hydroxybutanedioic acid (CID 71498757) is 2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;2-hydroxybutanedioic acid.
What is the SMILES notation for 2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;2-hydroxybutanedioic acid?
The canonical SMILES for 2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;2-hydroxybutanedioic acid is CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1.O=C(O)CC(O)C(=O)O.
What is the InChIKey of 2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;2-hydroxybutanedioic acid?
The InChIKey is IXEQUJWNDCXZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO2.C4H6O5/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22;5-2(4(8)9)1-3(6)7/h9-12,21-22H,2-8,13-16,20H2,1H3;2,5H,1H2,(H,6,7)(H,8,9).
What are the key properties of 2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;2-hydroxybutanedioic acid?
2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;2-hydroxybutanedioic acid has a molecular weight of 441.57 g/mol, XLogP of 2.11, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;2-hydroxybutanedioic acid is sourced from PubChem (CID 71498757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).