5-(octadecylcarbamoylamino)benzene-1,3-dicarboxylic acid

C27H44N2O5 — CID 58559835

IUPAC5-(octadecylcarbamoylamino)benzene-1,3-dicarboxylic acid
SMILESCCCCCCCCCCCCCCCCCCNC(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C27H44N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-27(34)29-24-20-22(25(30)31)19-23(21-24)26(32)33/h19-21H,2-18H2,1H3,(H,30,31)(H,32,33)(H2,28,29,34)
InChIKeyKFQXESDEPRKIDL-UHFFFAOYSA-N
MW476.66 g/mol
LogP7.47
Rot. Bonds20

About 5-(octadecylcarbamoylamino)benzene-1,3-dicarboxylic acid

5-(octadecylcarbamoylamino)benzene-1,3-dicarboxylic acid (PubChem CID 58559835) has the molecular formula C27H44N2O5 and a molecular weight of 476.66 g/mol. Its IUPAC name is 5-(octadecylcarbamoylamino)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(octadecylcarbamoylamino)benzene-1,3-dicarboxylic acid
PubChem CID58559835
Molecular FormulaC27H44N2O5
Molecular Weight476.66 g/mol
Exact Mass476.33
IUPAC Name5-(octadecylcarbamoylamino)benzene-1,3-dicarboxylic acid
SMILESCCCCCCCCCCCCCCCCCCNC(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C27H44N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-27(34)29-24-20-22(25(30)31)19-23(21-24)26(32)33/h19-21H,2-18H2,1H3,(H,30,31)(H,32,33)(H2,28,29,34)
InChIKeyKFQXESDEPRKIDL-UHFFFAOYSA-N
XLogP7.47
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.66
LogP ≤ 57.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-dodecyl-3-phenylurea
CID 3697946
3-methoxycarbonyl-5-(propylcarbamoylamino)benzoic acid
CID 163995662
disodium;hydride;5-(octadecylamino)benzene-1,3-dicarboxylic acid
CID 173436352
5-(dodecanoylamino)benzene-1,3-dicarboxylic acid
CID 2832516
4-chloro-3-(pentylcarbamoylamino)benzoic acid
CID 61181680
3-(pentylcarbamoylamino)benzamide
CID 47033052
N-[4-(tetradecylcarbamoylamino)phenyl]benzamide
CID 24820448
3,5-bis(dodecanoylamino)benzoic acid
CID 3575091
3,5-bis(tridecanoylamino)benzoic acid
CID 142485960
1-(4-chlorophenyl)-3-undecylurea
CID 3711116
1-(4-fluorophenyl)-3-octadecylurea
CID 4518520
1-(3-chlorophenyl)-3-undecylurea
CID 4294975

Frequently Asked Questions

What is the IUPAC name of 5-(octadecylcarbamoylamino)benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-(octadecylcarbamoylamino)benzene-1,3-dicarboxylic acid (CID 58559835) is 5-(octadecylcarbamoylamino)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(octadecylcarbamoylamino)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(octadecylcarbamoylamino)benzene-1,3-dicarboxylic acid is CCCCCCCCCCCCCCCCCCNC(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of 5-(octadecylcarbamoylamino)benzene-1,3-dicarboxylic acid?
The InChIKey is KFQXESDEPRKIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-27(34)29-24-20-22(25(30)31)19-23(21-24)26(32)33/h19-21H,2-18H2,1H3,(H,30,31)(H,32,33)(H2,28,29,34).
What are the key properties of 5-(octadecylcarbamoylamino)benzene-1,3-dicarboxylic acid?
5-(octadecylcarbamoylamino)benzene-1,3-dicarboxylic acid has a molecular weight of 476.66 g/mol, XLogP of 7.47, 20 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(octadecylcarbamoylamino)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 58559835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).