4-[[3-[3-carboxypropanoyl(octyl)amino]-2-hydroxypropyl]-octylamino]-4-oxobutanoic acid

C27H50N2O7 — CID 91532391

IUPAC4-[[3-[3-carboxypropanoyl(octyl)amino]-2-hydroxypropyl]-octylamino]-4-oxobutanoic acid
SMILESCCCCCCCCN(CC(O)CN(CCCCCCCC)C(=O)CCC(=O)O)C(=O)CCC(=O)O
InChIInChI=1S/C27H50N2O7/c1-3-5-7-9-11-13-19-28(24(31)15-17-26(33)34)21-23(30)22-29(25(32)16-18-27(35)36)20-14-12-10-8-6-4-2/h23,30H,3-22H2,1-2H3,(H,33,34)(H,35,36)
InChIKeyGSZLVDYFKWOAJE-UHFFFAOYSA-N
MW514.70 g/mol
LogP4.46
Rot. Bonds24

About 4-[[3-[3-carboxypropanoyl(octyl)amino]-2-hydroxypropyl]-octylamino]-4-oxobutanoic acid

4-[[3-[3-carboxypropanoyl(octyl)amino]-2-hydroxypropyl]-octylamino]-4-oxobutanoic acid (PubChem CID 91532391) has the molecular formula C27H50N2O7 and a molecular weight of 514.70 g/mol. Its IUPAC name is 4-[[3-[3-carboxypropanoyl(octyl)amino]-2-hydroxypropyl]-octylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[3-[3-carboxypropanoyl(octyl)amino]-2-hydroxypropyl]-octylamino]-4-oxobutanoic acid
PubChem CID91532391
Molecular FormulaC27H50N2O7
Molecular Weight514.70 g/mol
Exact Mass514.36
IUPAC Name4-[[3-[3-carboxypropanoyl(octyl)amino]-2-hydroxypropyl]-octylamino]-4-oxobutanoic acid
SMILESCCCCCCCCN(CC(O)CN(CCCCCCCC)C(=O)CCC(=O)O)C(=O)CCC(=O)O
InChIInChI=1S/C27H50N2O7/c1-3-5-7-9-11-13-19-28(24(31)15-17-26(33)34)21-23(30)22-29(25(32)16-18-27(35)36)20-14-12-10-8-6-4-2/h23,30H,3-22H2,1-2H3,(H,33,34)(H,35,36)
InChIKeyGSZLVDYFKWOAJE-UHFFFAOYSA-N
XLogP4.46
TPSA135.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.70
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
5,9-Didodecyl-4,10-dioxo-5,9-diaza-1,7,13-tridecanetriol
CID 19702824
4-Dodecyl-8-hexyl-3,9-dioxo-6-hydroxy-4,8-diaza-1,11-undecanedicarboxylic acid
CID 19702838
4-[[3-[3-Carboxypropanoyl(decyl)amino]-2-hydroxypropyl]-decylamino]-4-oxobutanoic acid
CID 19702850
4-[[3-[(3-Carboxy-2,3-dihydroxypropanoyl)-dodecylamino]-2-hydroxypropyl]-dodecylamino]-2,3-dihydroxy-4-oxobutanoic acid
CID 19702855
N-[3-[bis[2-hydroxy-3-[4-hydroxybutanoyl(octyl)amino]propyl]amino]-2-hydroxypropyl]-4-hydroxy-N-octylbutanamide
CID 54086522
3-[3-Carboxypropanoyl-[3-[dodecyl(dimethyl)azaniumyl]propyl]amino]propyl-dodecyl-dimethylazanium
CID 90098136
4-[(3-Morpholin-4-yl-3-oxopropyl)-octadecylamino]-4-oxobutanoic acid
CID 91053921
4-[Bis(2-hydroxypropyl)amino]-4-oxobutanoic acid
CID 101793968
4-(Dioctadecylamino)-3-hydroxy-4-oxobutanoic acid
CID 139797949
4-(Didecylamino)-2,3-dihydroxy-4-oxobutanoic acid
CID 139797950

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[3-carboxypropanoyl(octyl)amino]-2-hydroxypropyl]-octylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[[3-[3-carboxypropanoyl(octyl)amino]-2-hydroxypropyl]-octylamino]-4-oxobutanoic acid (CID 91532391) is 4-[[3-[3-carboxypropanoyl(octyl)amino]-2-hydroxypropyl]-octylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[3-[3-carboxypropanoyl(octyl)amino]-2-hydroxypropyl]-octylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[3-[3-carboxypropanoyl(octyl)amino]-2-hydroxypropyl]-octylamino]-4-oxobutanoic acid is CCCCCCCCN(CC(O)CN(CCCCCCCC)C(=O)CCC(=O)O)C(=O)CCC(=O)O.
What is the InChIKey of 4-[[3-[3-carboxypropanoyl(octyl)amino]-2-hydroxypropyl]-octylamino]-4-oxobutanoic acid?
The InChIKey is GSZLVDYFKWOAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50N2O7/c1-3-5-7-9-11-13-19-28(24(31)15-17-26(33)34)21-23(30)22-29(25(32)16-18-27(35)36)20-14-12-10-8-6-4-2/h23,30H,3-22H2,1-2H3,(H,33,34)(H,35,36).
What are the key properties of 4-[[3-[3-carboxypropanoyl(octyl)amino]-2-hydroxypropyl]-octylamino]-4-oxobutanoic acid?
4-[[3-[3-carboxypropanoyl(octyl)amino]-2-hydroxypropyl]-octylamino]-4-oxobutanoic acid has a molecular weight of 514.70 g/mol, XLogP of 4.46, 24 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[3-carboxypropanoyl(octyl)amino]-2-hydroxypropyl]-octylamino]-4-oxobutanoic acid is sourced from PubChem (CID 91532391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).