dimethyl 2-[[13-(butylcarbamoylamino)-1-hydroxytridec-8-enyl]amino]butanedioate

C24H45N3O6 — CID 123268141

IUPACdimethyl 2-[[13-(butylcarbamoylamino)-1-hydroxytridec-8-enyl]amino]butanedioate
SMILESCCCCNC(=O)NCCCCC=CCCCCCCC(O)NC(CC(=O)OC)C(=O)OC
InChIInChI=1S/C24H45N3O6/c1-4-5-17-25-24(31)26-18-15-13-11-9-7-6-8-10-12-14-16-21(28)27-20(23(30)33-3)19-22(29)32-2/h7,9,20-21,27-28H,4-6,8,10-19H2,1-3H3,(H2,25,26,31)
InChIKeyGHESNBHCWQONTF-UHFFFAOYSA-N
MW471.64 g/mol
LogP3.17
Rot. Bonds20

About dimethyl 2-[[13-(butylcarbamoylamino)-1-hydroxytridec-8-enyl]amino]butanedioate

dimethyl 2-[[13-(butylcarbamoylamino)-1-hydroxytridec-8-enyl]amino]butanedioate (PubChem CID 123268141) has the molecular formula C24H45N3O6 and a molecular weight of 471.64 g/mol. Its IUPAC name is dimethyl 2-[[13-(butylcarbamoylamino)-1-hydroxytridec-8-enyl]amino]butanedioate.

Molecular Properties

Compound Namedimethyl 2-[[13-(butylcarbamoylamino)-1-hydroxytridec-8-enyl]amino]butanedioate
PubChem CID123268141
Molecular FormulaC24H45N3O6
Molecular Weight471.64 g/mol
Exact Mass471.33
IUPAC Namedimethyl 2-[[13-(butylcarbamoylamino)-1-hydroxytridec-8-enyl]amino]butanedioate
SMILESCCCCNC(=O)NCCCCC=CCCCCCCC(O)NC(CC(=O)OC)C(=O)OC
InChIInChI=1S/C24H45N3O6/c1-4-5-17-25-24(31)26-18-15-13-11-9-7-6-8-10-12-14-16-21(28)27-20(23(30)33-3)19-22(29)32-2/h7,9,20-21,27-28H,4-6,8,10-19H2,1-3H3,(H2,25,26,31)
InChIKeyGHESNBHCWQONTF-UHFFFAOYSA-N
XLogP3.17
TPSA125.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.64
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[[(Z)-13-(pentylcarbamoylamino)tridec-8-enoyl]amino]butanedioate
CID 90132286
1-[(Z)-octadec-9-enyl]-3-[6-[[(Z)-octadec-9-enyl]carbamoylamino]hexyl]urea
CID 159541193
1-octadec-9-enyl-3-propylurea
CID 85374995
methyl (E)-3-hydroxyhexadec-7-enoate
CID 24788055
methyl (Z)-2-aminooctadec-9-enoate
CID 160622893
methyl (Z)-2-aminohexadec-9-enoate
CID 150010040
dimethyl 2-(butylamino)butanedioate
CID 19380122
2-hydroxy-N-octadec-9-enyloctadecanamide
CID 173109988
dimethyl (2S)-2-(tridecanoylamino)butanedioate
CID 54435456
methyl (E)-3-hydroxydodec-5-enoate
CID 15089809
methyl 2-(octylcarbamoylamino)pentanoate
CID 88893462
methyl (Z)-9-hydroxyoctadec-12-enoate
CID 13406970

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[13-(butylcarbamoylamino)-1-hydroxytridec-8-enyl]amino]butanedioate?
The IUPAC name of dimethyl 2-[[13-(butylcarbamoylamino)-1-hydroxytridec-8-enyl]amino]butanedioate (CID 123268141) is dimethyl 2-[[13-(butylcarbamoylamino)-1-hydroxytridec-8-enyl]amino]butanedioate.
What is the SMILES notation for dimethyl 2-[[13-(butylcarbamoylamino)-1-hydroxytridec-8-enyl]amino]butanedioate?
The canonical SMILES for dimethyl 2-[[13-(butylcarbamoylamino)-1-hydroxytridec-8-enyl]amino]butanedioate is CCCCNC(=O)NCCCCC=CCCCCCCC(O)NC(CC(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[[13-(butylcarbamoylamino)-1-hydroxytridec-8-enyl]amino]butanedioate?
The InChIKey is GHESNBHCWQONTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45N3O6/c1-4-5-17-25-24(31)26-18-15-13-11-9-7-6-8-10-12-14-16-21(28)27-20(23(30)33-3)19-22(29)32-2/h7,9,20-21,27-28H,4-6,8,10-19H2,1-3H3,(H2,25,26,31).
What are the key properties of dimethyl 2-[[13-(butylcarbamoylamino)-1-hydroxytridec-8-enyl]amino]butanedioate?
dimethyl 2-[[13-(butylcarbamoylamino)-1-hydroxytridec-8-enyl]amino]butanedioate has a molecular weight of 471.64 g/mol, XLogP of 3.17, 20 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[13-(butylcarbamoylamino)-1-hydroxytridec-8-enyl]amino]butanedioate is sourced from PubChem (CID 123268141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).