20-hydroxyicosyl (2S)-2-(dodecanoylamino)propanoate

C35H69NO4 — CID 175557288

IUPAC20-hydroxyicosyl (2S)-2-(dodecanoylamino)propanoate
SMILESCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)OCCCCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C35H69NO4/c1-3-4-5-6-7-18-21-24-27-30-34(38)36-33(2)35(39)40-32-29-26-23-20-17-15-13-11-9-8-10-12-14-16-19-22-25-28-31-37/h33,37H,3-32H2,1-2H3,(H,36,38)/t33-/m0/s1
InChIKeyDKEJUFKZOSCYKD-XIFFEERXSA-N
MW567.94 g/mol
LogP9.97
Rot. Bonds32

About 20-hydroxyicosyl (2S)-2-(dodecanoylamino)propanoate

20-hydroxyicosyl (2S)-2-(dodecanoylamino)propanoate (PubChem CID 175557288) has the molecular formula C35H69NO4 and a molecular weight of 567.94 g/mol. Its IUPAC name is 20-hydroxyicosyl (2S)-2-(dodecanoylamino)propanoate.

Molecular Properties

Compound Name20-hydroxyicosyl (2S)-2-(dodecanoylamino)propanoate
PubChem CID175557288
Molecular FormulaC35H69NO4
Molecular Weight567.94 g/mol
Exact Mass567.52
IUPAC Name20-hydroxyicosyl (2S)-2-(dodecanoylamino)propanoate
SMILESCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)OCCCCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C35H69NO4/c1-3-4-5-6-7-18-21-24-27-30-34(38)36-33(2)35(39)40-32-29-26-23-20-17-15-13-11-9-8-10-12-14-16-19-22-25-28-31-37/h33,37H,3-32H2,1-2H3,(H,36,38)/t33-/m0/s1
InChIKeyDKEJUFKZOSCYKD-XIFFEERXSA-N
XLogP9.97
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.94
LogP ≤ 59.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hexyl 2-(pentanoylamino)propanoate
CID 6420522
pentyl 2-(pentanoylamino)propanoate
CID 6420533
octyl 2-(5-chloropentanoylamino)propanoate
CID 91692214
ditetradecyl (2S)-2-(11-hydroxyundecanoylamino)pentanedioate
CID 87843170
propan-2-yl 2-(dodecanoylamino)propanoate
CID 18625142
(2S)-2-(heptanoylamino)propanoic acid
CID 59127847
methyl (2S)-2-(7-oxododecanoylamino)propanoate
CID 54049046
dodecyl (2S)-2-(methoxycarbonylamino)propanoate
CID 20836777
heptadecyl (2S)-2-(butoxycarbonylamino)propanoate
CID 20837023
tert-butyl (2R)-2-(nonanoylamino)propanoate
CID 81004296
2-(hexanoylamino)propanoic acid
CID 2828500
tetradecyl 2-(propoxycarbonylamino)propanoate
CID 6422780

Frequently Asked Questions

What is the IUPAC name of 20-hydroxyicosyl (2S)-2-(dodecanoylamino)propanoate?
The IUPAC name of 20-hydroxyicosyl (2S)-2-(dodecanoylamino)propanoate (CID 175557288) is 20-hydroxyicosyl (2S)-2-(dodecanoylamino)propanoate.
What is the SMILES notation for 20-hydroxyicosyl (2S)-2-(dodecanoylamino)propanoate?
The canonical SMILES for 20-hydroxyicosyl (2S)-2-(dodecanoylamino)propanoate is CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)OCCCCCCCCCCCCCCCCCCCCO.
What is the InChIKey of 20-hydroxyicosyl (2S)-2-(dodecanoylamino)propanoate?
The InChIKey is DKEJUFKZOSCYKD-XIFFEERXSA-N. The full InChI is InChI=1S/C35H69NO4/c1-3-4-5-6-7-18-21-24-27-30-34(38)36-33(2)35(39)40-32-29-26-23-20-17-15-13-11-9-8-10-12-14-16-19-22-25-28-31-37/h33,37H,3-32H2,1-2H3,(H,36,38)/t33-/m0/s1.
What are the key properties of 20-hydroxyicosyl (2S)-2-(dodecanoylamino)propanoate?
20-hydroxyicosyl (2S)-2-(dodecanoylamino)propanoate has a molecular weight of 567.94 g/mol, XLogP of 9.97, 32 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 20-hydroxyicosyl (2S)-2-(dodecanoylamino)propanoate is sourced from PubChem (CID 175557288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).