4-[[3-[(3-carboxy-2,3-dihydroxypropanoyl)-dodecylamino]-2-hydroxypropyl]-dodecylamino]-2,3-dihydroxy-4-oxobutanoic acid

C35H66N2O11 — CID 19702855

IUPAC4-[[3-[(3-carboxy-2,3-dihydroxypropanoyl)-dodecylamino]-2-hydroxypropyl]-dodecylamino]-2,3-dihydroxy-4-oxobutanoic acid
SMILESCCCCCCCCCCCCN(CC(O)CN(CCCCCCCCCCCC)C(=O)C(O)C(O)C(=O)O)C(=O)C(O)C(O)C(=O)O
InChIInChI=1S/C35H66N2O11/c1-3-5-7-9-11-13-15-17-19-21-23-36(32(43)28(39)30(41)34(45)46)25-27(38)26-37(33(44)29(40)31(42)35(47)48)24-22-20-18-16-14-12-10-8-6-4-2/h27-31,38-42H,3-26H2,1-2H3,(H,45,46)(H,47,48)
InChIKeyLZDLIMUTEHDSRP-UHFFFAOYSA-N
MW690.92 g/mol
LogP3.46
Rot. Bonds32

About 4-[[3-[(3-carboxy-2,3-dihydroxypropanoyl)-dodecylamino]-2-hydroxypropyl]-dodecylamino]-2,3-dihydroxy-4-oxobutanoic acid

4-[[3-[(3-carboxy-2,3-dihydroxypropanoyl)-dodecylamino]-2-hydroxypropyl]-dodecylamino]-2,3-dihydroxy-4-oxobutanoic acid (PubChem CID 19702855) has the molecular formula C35H66N2O11 and a molecular weight of 690.92 g/mol. Its IUPAC name is 4-[[3-[(3-carboxy-2,3-dihydroxypropanoyl)-dodecylamino]-2-hydroxypropyl]-dodecylamino]-2,3-dihydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[3-[(3-carboxy-2,3-dihydroxypropanoyl)-dodecylamino]-2-hydroxypropyl]-dodecylamino]-2,3-dihydroxy-4-oxobutanoic acid
PubChem CID19702855
Molecular FormulaC35H66N2O11
Molecular Weight690.92 g/mol
Exact Mass690.47
IUPAC Name4-[[3-[(3-carboxy-2,3-dihydroxypropanoyl)-dodecylamino]-2-hydroxypropyl]-dodecylamino]-2,3-dihydroxy-4-oxobutanoic acid
SMILESCCCCCCCCCCCCN(CC(O)CN(CCCCCCCCCCCC)C(=O)C(O)C(O)C(=O)O)C(=O)C(O)C(O)C(=O)O
InChIInChI=1S/C35H66N2O11/c1-3-5-7-9-11-13-15-17-19-21-23-36(32(43)28(39)30(41)34(45)46)25-27(38)26-37(33(44)29(40)31(42)35(47)48)24-22-20-18-16-14-12-10-8-6-4-2/h27-31,38-42H,3-26H2,1-2H3,(H,45,46)(H,47,48)
InChIKeyLZDLIMUTEHDSRP-UHFFFAOYSA-N
XLogP3.46
TPSA216.37 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds32
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.92
LogP ≤ 53.46
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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Related Compounds

4-[[3-[3-Carboxypropanoyl(octyl)amino]-2-hydroxypropyl]-octylamino]-4-oxobutanoic acid
CID 91532391
Disodium;4-[[3-[[3-[3-carboxylatopropanoyl(octyl)amino]-2-hydroxypropyl]-octylamino]-2-hydroxypropyl]-octylamino]-4-oxobutanoate
CID 18980710
4-[[3-[[3-[3-Carboxypropanoyl(octyl)amino]-2-hydroxypropyl]-octylamino]-2-hydroxypropyl]-octylamino]-4-oxobutanoic acid
CID 18980711
4-Dodecyl-8-hexyl-3,9-dioxo-6-hydroxy-4,8-diaza-1,11-undecanedicarboxylic acid
CID 19702838
2-[2-[[3-[(3,4-Dicarboxy-3-hydroxybutanoyl)-dodecylamino]-2-hydroxypropyl]-dodecylamino]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 19702840
4-[[3-[3-Carboxypropanoyl(decyl)amino]-2-hydroxypropyl]-decylamino]-4-oxobutanoic acid
CID 19702850
Disodium;4-[[3-[(3-carboxylato-2,3-dihydroxypropanoyl)-dodecylamino]-2-hydroxypropyl]-dodecylamino]-2,3-dihydroxy-4-oxobutanoate
CID 19702854
(2R,3R)-4-(dodecylamino)-2,3-dihydroxy-4-oxobutanoic acid
CID 54253888
4-(Dodecylamino)-2,3-dihydroxy-4-oxobutanoic acid
CID 76114292
2,3,4,4-tetrahydroxy-N,N-dioctadecylbutanamide
CID 87386188
N,N-didodecyl-2,3,4-trihydroxybutanamide
CID 88195136
2,3,4-trihydroxy-N,N-dioctadecylpentanamide
CID 89772084

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(3-carboxy-2,3-dihydroxypropanoyl)-dodecylamino]-2-hydroxypropyl]-dodecylamino]-2,3-dihydroxy-4-oxobutanoic acid?
The IUPAC name of 4-[[3-[(3-carboxy-2,3-dihydroxypropanoyl)-dodecylamino]-2-hydroxypropyl]-dodecylamino]-2,3-dihydroxy-4-oxobutanoic acid (CID 19702855) is 4-[[3-[(3-carboxy-2,3-dihydroxypropanoyl)-dodecylamino]-2-hydroxypropyl]-dodecylamino]-2,3-dihydroxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[[3-[(3-carboxy-2,3-dihydroxypropanoyl)-dodecylamino]-2-hydroxypropyl]-dodecylamino]-2,3-dihydroxy-4-oxobutanoic acid?
The canonical SMILES for 4-[[3-[(3-carboxy-2,3-dihydroxypropanoyl)-dodecylamino]-2-hydroxypropyl]-dodecylamino]-2,3-dihydroxy-4-oxobutanoic acid is CCCCCCCCCCCCN(CC(O)CN(CCCCCCCCCCCC)C(=O)C(O)C(O)C(=O)O)C(=O)C(O)C(O)C(=O)O.
What is the InChIKey of 4-[[3-[(3-carboxy-2,3-dihydroxypropanoyl)-dodecylamino]-2-hydroxypropyl]-dodecylamino]-2,3-dihydroxy-4-oxobutanoic acid?
The InChIKey is LZDLIMUTEHDSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H66N2O11/c1-3-5-7-9-11-13-15-17-19-21-23-36(32(43)28(39)30(41)34(45)46)25-27(38)26-37(33(44)29(40)31(42)35(47)48)24-22-20-18-16-14-12-10-8-6-4-2/h27-31,38-42H,3-26H2,1-2H3,(H,45,46)(H,47,48).
What are the key properties of 4-[[3-[(3-carboxy-2,3-dihydroxypropanoyl)-dodecylamino]-2-hydroxypropyl]-dodecylamino]-2,3-dihydroxy-4-oxobutanoic acid?
4-[[3-[(3-carboxy-2,3-dihydroxypropanoyl)-dodecylamino]-2-hydroxypropyl]-dodecylamino]-2,3-dihydroxy-4-oxobutanoic acid has a molecular weight of 690.92 g/mol, XLogP of 3.46, 32 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(3-carboxy-2,3-dihydroxypropanoyl)-dodecylamino]-2-hydroxypropyl]-dodecylamino]-2,3-dihydroxy-4-oxobutanoic acid is sourced from PubChem (CID 19702855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).