2-[2-hexadecanoyloctadec-9-enoyl(phosphanyl)amino]-3-hydroxypropanoic acid

C37H70NO5P — CID 173114618

IUPAC2-[2-hexadecanoyloctadec-9-enoyl(phosphanyl)amino]-3-hydroxypropanoic acid
SMILESCCCCCCCCC=CCCCCCCC(C(=O)CCCCCCCCCCCCCCC)C(=O)N(P)C(CO)C(=O)O
InChIInChI=1S/C37H70NO5P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-33(36(41)38(44)34(32-39)37(42)43)35(40)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19,33-34,39H,3-16,18,20-32,44H2,1-2H3,(H,42,43)
InChIKeyKNLWFRQSTIFADU-UHFFFAOYSA-N
MW639.94 g/mol
LogP10.36
Rot. Bonds33

About 2-[2-hexadecanoyloctadec-9-enoyl(phosphanyl)amino]-3-hydroxypropanoic acid

2-[2-hexadecanoyloctadec-9-enoyl(phosphanyl)amino]-3-hydroxypropanoic acid (PubChem CID 173114618) has the molecular formula C37H70NO5P and a molecular weight of 639.94 g/mol. Its IUPAC name is 2-[2-hexadecanoyloctadec-9-enoyl(phosphanyl)amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[2-hexadecanoyloctadec-9-enoyl(phosphanyl)amino]-3-hydroxypropanoic acid
PubChem CID173114618
Molecular FormulaC37H70NO5P
Molecular Weight639.94 g/mol
Exact Mass639.50
IUPAC Name2-[2-hexadecanoyloctadec-9-enoyl(phosphanyl)amino]-3-hydroxypropanoic acid
SMILESCCCCCCCCC=CCCCCCCC(C(=O)CCCCCCCCCCCCCCC)C(=O)N(P)C(CO)C(=O)O
InChIInChI=1S/C37H70NO5P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-33(36(41)38(44)34(32-39)37(42)43)35(40)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19,33-34,39H,3-16,18,20-32,44H2,1-2H3,(H,42,43)
InChIKeyKNLWFRQSTIFADU-UHFFFAOYSA-N
XLogP10.36
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.94
LogP ≤ 510.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-2-[octadec-9-enoyl(phosphanyl)amino]propanoic acid
CID 173463659
3-hydroxy-2-[[(Z)-octadec-9-enoyl]-phosphanylamino]propanoic acid
CID 175483841
(Z)-2-hexadecyl-3-oxoicos-11-enoic acid
CID 141153768
2-dodecyl-3-oxotetracos-15-enoic acid
CID 173128704
(Z)-2-hexadecyl-3-oxoicos-11-enoic acid;octadecanoic acid
CID 174849935
2-[(Z)-octadec-9-enoyl]decanedioic acid
CID 174792451
2-[(Z)-hexadec-7-enyl]propanedioic acid
CID 87263289
2-[(Z)-heptadec-10-enyl]propanedioic acid
CID 174772234
2-hexadec-7-enylpropanedioic acid
CID 173063889
(9Z,30Z)-19-tridecylnonatriaconta-9,30-diene-18,20,22-trione
CID 170167805
2-octanoylhexadecanoic acid
CID 159011592
3-oxo-2-tetradecylheptadecanoic acid
CID 54574565

Frequently Asked Questions

What is the IUPAC name of 2-[2-hexadecanoyloctadec-9-enoyl(phosphanyl)amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[2-hexadecanoyloctadec-9-enoyl(phosphanyl)amino]-3-hydroxypropanoic acid (CID 173114618) is 2-[2-hexadecanoyloctadec-9-enoyl(phosphanyl)amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[2-hexadecanoyloctadec-9-enoyl(phosphanyl)amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[2-hexadecanoyloctadec-9-enoyl(phosphanyl)amino]-3-hydroxypropanoic acid is CCCCCCCCC=CCCCCCCC(C(=O)CCCCCCCCCCCCCCC)C(=O)N(P)C(CO)C(=O)O.
What is the InChIKey of 2-[2-hexadecanoyloctadec-9-enoyl(phosphanyl)amino]-3-hydroxypropanoic acid?
The InChIKey is KNLWFRQSTIFADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H70NO5P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-33(36(41)38(44)34(32-39)37(42)43)35(40)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19,33-34,39H,3-16,18,20-32,44H2,1-2H3,(H,42,43).
What are the key properties of 2-[2-hexadecanoyloctadec-9-enoyl(phosphanyl)amino]-3-hydroxypropanoic acid?
2-[2-hexadecanoyloctadec-9-enoyl(phosphanyl)amino]-3-hydroxypropanoic acid has a molecular weight of 639.94 g/mol, XLogP of 10.36, 33 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hexadecanoyloctadec-9-enoyl(phosphanyl)amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 173114618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).