N-[(2S)-4-carboxy-1-docosan-5-yloxy-1-oxobutan-2-yl]dodecanimidate

C39H74NO5- — CID 170849750

IUPACN-[(2S)-4-carboxy-1-docosan-5-yloxy-1-oxobutan-2-yl]dodecanimidate
SMILESCCCCCCCCCCCCCCCCCC(CCCC)OC(=O)[C@H](CCC(=O)O)/N=C(\[O-])CCCCCCCCCCC
InChIInChI=1S/C39H75NO5/c1-4-7-10-12-14-16-17-18-19-20-21-23-24-26-28-31-35(30-9-6-3)45-39(44)36(33-34-38(42)43)40-37(41)32-29-27-25-22-15-13-11-8-5-2/h35-36H,4-34H2,1-3H3,(H,40,41)(H,42,43)/p-1/t35?,36-/m0/s1
InChIKeyAVHCUZVSEGHSMM-UHBYFKDRSA-M
MW637.02 g/mol
LogP11.26
Rot. Bonds35

About N-[(2S)-4-carboxy-1-docosan-5-yloxy-1-oxobutan-2-yl]dodecanimidate

N-[(2S)-4-carboxy-1-docosan-5-yloxy-1-oxobutan-2-yl]dodecanimidate (PubChem CID 170849750) has the molecular formula C39H74NO5- and a molecular weight of 637.02 g/mol. Its IUPAC name is N-[(2S)-4-carboxy-1-docosan-5-yloxy-1-oxobutan-2-yl]dodecanimidate.

Molecular Properties

Compound NameN-[(2S)-4-carboxy-1-docosan-5-yloxy-1-oxobutan-2-yl]dodecanimidate
PubChem CID170849750
Molecular FormulaC39H74NO5-
Molecular Weight637.02 g/mol
Exact Mass636.56
IUPAC NameN-[(2S)-4-carboxy-1-docosan-5-yloxy-1-oxobutan-2-yl]dodecanimidate
SMILESCCCCCCCCCCCCCCCCCC(CCCC)OC(=O)[C@H](CCC(=O)O)/N=C(\[O-])CCCCCCCCCCC
InChIInChI=1S/C39H75NO5/c1-4-7-10-12-14-16-17-18-19-20-21-23-24-26-28-31-35(30-9-6-3)45-39(44)36(33-34-38(42)43)40-37(41)32-29-27-25-22-15-13-11-8-5-2/h35-36H,4-34H2,1-3H3,(H,40,41)(H,42,43)/p-1/t35?,36-/m0/s1
InChIKeyAVHCUZVSEGHSMM-UHBYFKDRSA-M
XLogP11.26
TPSA99.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds35
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.02
LogP ≤ 511.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-tetracosanoyloxyicosanoic acid
CID 133051659
4-hexadecanoyloxyheptadecanoic acid
CID 133048871
20-tetradecanoyloxytetracosanoic acid
CID 133048465
18-hexadecanoyloxydocosanoic acid
CID 133048918
16-hexadecanoyloxyicosanoic acid
CID 133048898
7-decanoyloxyundecanoic acid
CID 138196839
4-tetradecanoyloxydocosanoic acid
CID 133048429
20-octadecanoyloxytetracosanoic acid
CID 133049399
13-docosanoyloxyheptadecanoic acid
CID 133050731
calcium (4S)-5-hydroxy-4-(1-oxidooctadecylideneamino)-5-oxopentanoate
CID 102267636
11-tetracosanoyloxytetracosanoic acid
CID 133051703
9-acetyloxydocosanoic acid
CID 86038226

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-carboxy-1-docosan-5-yloxy-1-oxobutan-2-yl]dodecanimidate?
The IUPAC name of N-[(2S)-4-carboxy-1-docosan-5-yloxy-1-oxobutan-2-yl]dodecanimidate (CID 170849750) is N-[(2S)-4-carboxy-1-docosan-5-yloxy-1-oxobutan-2-yl]dodecanimidate.
What is the SMILES notation for N-[(2S)-4-carboxy-1-docosan-5-yloxy-1-oxobutan-2-yl]dodecanimidate?
The canonical SMILES for N-[(2S)-4-carboxy-1-docosan-5-yloxy-1-oxobutan-2-yl]dodecanimidate is CCCCCCCCCCCCCCCCCC(CCCC)OC(=O)[C@H](CCC(=O)O)/N=C(\[O-])CCCCCCCCCCC.
What is the InChIKey of N-[(2S)-4-carboxy-1-docosan-5-yloxy-1-oxobutan-2-yl]dodecanimidate?
The InChIKey is AVHCUZVSEGHSMM-UHBYFKDRSA-M. The full InChI is InChI=1S/C39H75NO5/c1-4-7-10-12-14-16-17-18-19-20-21-23-24-26-28-31-35(30-9-6-3)45-39(44)36(33-34-38(42)43)40-37(41)32-29-27-25-22-15-13-11-8-5-2/h35-36H,4-34H2,1-3H3,(H,40,41)(H,42,43)/p-1/t35?,36-/m0/s1.
What are the key properties of N-[(2S)-4-carboxy-1-docosan-5-yloxy-1-oxobutan-2-yl]dodecanimidate?
N-[(2S)-4-carboxy-1-docosan-5-yloxy-1-oxobutan-2-yl]dodecanimidate has a molecular weight of 637.02 g/mol, XLogP of 11.26, 35 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-carboxy-1-docosan-5-yloxy-1-oxobutan-2-yl]dodecanimidate is sourced from PubChem (CID 170849750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).