2-[2-[[3-[(3,4-dicarboxy-3-hydroxybutanoyl)-dodecylamino]-2-hydroxypropyl]-dodecylamino]-2-oxoethyl]-2-hydroxybutanedioic acid

C39H70N2O13 — CID 19702840

IUPAC2-[2-[[3-[(3,4-dicarboxy-3-hydroxybutanoyl)-dodecylamino]-2-hydroxypropyl]-dodecylamino]-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESCCCCCCCCCCCCN(CC(O)CN(CCCCCCCCCCCC)C(=O)CC(O)(CC(=O)O)C(=O)O)C(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C39H70N2O13/c1-3-5-7-9-11-13-15-17-19-21-23-40(32(43)25-38(53,36(49)50)27-34(45)46)29-31(42)30-41(24-22-20-18-16-14-12-10-8-6-4-2)33(44)26-39(54,37(51)52)28-35(47)48/h31,42,53-54H,3-30H2,1-2H3,(H,45,46)(H,47,48)(H,49,50)(H,51,52)
InChIKeyNNWBGHPGLODVJX-UHFFFAOYSA-N
MW774.99 g/mol
LogP5.21
Rot. Bonds36

About 2-[2-[[3-[(3,4-dicarboxy-3-hydroxybutanoyl)-dodecylamino]-2-hydroxypropyl]-dodecylamino]-2-oxoethyl]-2-hydroxybutanedioic acid

2-[2-[[3-[(3,4-dicarboxy-3-hydroxybutanoyl)-dodecylamino]-2-hydroxypropyl]-dodecylamino]-2-oxoethyl]-2-hydroxybutanedioic acid (PubChem CID 19702840) has the molecular formula C39H70N2O13 and a molecular weight of 774.99 g/mol. Its IUPAC name is 2-[2-[[3-[(3,4-dicarboxy-3-hydroxybutanoyl)-dodecylamino]-2-hydroxypropyl]-dodecylamino]-2-oxoethyl]-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-[2-[[3-[(3,4-dicarboxy-3-hydroxybutanoyl)-dodecylamino]-2-hydroxypropyl]-dodecylamino]-2-oxoethyl]-2-hydroxybutanedioic acid
PubChem CID19702840
Molecular FormulaC39H70N2O13
Molecular Weight774.99 g/mol
Exact Mass774.49
IUPAC Name2-[2-[[3-[(3,4-dicarboxy-3-hydroxybutanoyl)-dodecylamino]-2-hydroxypropyl]-dodecylamino]-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESCCCCCCCCCCCCN(CC(O)CN(CCCCCCCCCCCC)C(=O)CC(O)(CC(=O)O)C(=O)O)C(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C39H70N2O13/c1-3-5-7-9-11-13-15-17-19-21-23-40(32(43)25-38(53,36(49)50)27-34(45)46)29-31(42)30-41(24-22-20-18-16-14-12-10-8-6-4-2)33(44)26-39(54,37(51)52)28-35(47)48/h31,42,53-54H,3-30H2,1-2H3,(H,45,46)(H,47,48)(H,49,50)(H,51,52)
InChIKeyNNWBGHPGLODVJX-UHFFFAOYSA-N
XLogP5.21
TPSA250.51 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds36
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500774.99
LogP ≤ 55.21
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[(3,4-dicarboxy-3-hydroxybutanoyl)-dodecylamino]-2-hydroxypropyl]-dodecylamino]-2-oxoethyl]-2-hydroxybutanedioic acid?
The IUPAC name of 2-[2-[[3-[(3,4-dicarboxy-3-hydroxybutanoyl)-dodecylamino]-2-hydroxypropyl]-dodecylamino]-2-oxoethyl]-2-hydroxybutanedioic acid (CID 19702840) is 2-[2-[[3-[(3,4-dicarboxy-3-hydroxybutanoyl)-dodecylamino]-2-hydroxypropyl]-dodecylamino]-2-oxoethyl]-2-hydroxybutanedioic acid.
What is the SMILES notation for 2-[2-[[3-[(3,4-dicarboxy-3-hydroxybutanoyl)-dodecylamino]-2-hydroxypropyl]-dodecylamino]-2-oxoethyl]-2-hydroxybutanedioic acid?
The canonical SMILES for 2-[2-[[3-[(3,4-dicarboxy-3-hydroxybutanoyl)-dodecylamino]-2-hydroxypropyl]-dodecylamino]-2-oxoethyl]-2-hydroxybutanedioic acid is CCCCCCCCCCCCN(CC(O)CN(CCCCCCCCCCCC)C(=O)CC(O)(CC(=O)O)C(=O)O)C(=O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[2-[[3-[(3,4-dicarboxy-3-hydroxybutanoyl)-dodecylamino]-2-hydroxypropyl]-dodecylamino]-2-oxoethyl]-2-hydroxybutanedioic acid?
The InChIKey is NNWBGHPGLODVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H70N2O13/c1-3-5-7-9-11-13-15-17-19-21-23-40(32(43)25-38(53,36(49)50)27-34(45)46)29-31(42)30-41(24-22-20-18-16-14-12-10-8-6-4-2)33(44)26-39(54,37(51)52)28-35(47)48/h31,42,53-54H,3-30H2,1-2H3,(H,45,46)(H,47,48)(H,49,50)(H,51,52).
What are the key properties of 2-[2-[[3-[(3,4-dicarboxy-3-hydroxybutanoyl)-dodecylamino]-2-hydroxypropyl]-dodecylamino]-2-oxoethyl]-2-hydroxybutanedioic acid?
2-[2-[[3-[(3,4-dicarboxy-3-hydroxybutanoyl)-dodecylamino]-2-hydroxypropyl]-dodecylamino]-2-oxoethyl]-2-hydroxybutanedioic acid has a molecular weight of 774.99 g/mol, XLogP of 5.21, 36 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-[(3,4-dicarboxy-3-hydroxybutanoyl)-dodecylamino]-2-hydroxypropyl]-dodecylamino]-2-oxoethyl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 19702840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).