ditetradecyl (2S)-2-(11-hydroxyundecanoylamino)pentanedioate

C44H85NO6 — CID 87843170

IUPACditetradecyl (2S)-2-(11-hydroxyundecanoylamino)pentanedioate
SMILESCCCCCCCCCCCCCCOC(=O)CC[C@H](NC(=O)CCCCCCCCCCO)C(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C44H85NO6/c1-3-5-7-9-11-13-15-17-21-25-29-33-39-50-43(48)37-36-41(45-42(47)35-31-27-23-19-20-24-28-32-38-46)44(49)51-40-34-30-26-22-18-16-14-12-10-8-6-4-2/h41,46H,3-40H2,1-2H3,(H,45,47)/t41-/m0/s1
InChIKeyKKBUPNRVLFGYAP-RWYGWLOXSA-N
MW724.16 g/mol
LogP12.24
Rot. Bonds41

About ditetradecyl (2S)-2-(11-hydroxyundecanoylamino)pentanedioate

ditetradecyl (2S)-2-(11-hydroxyundecanoylamino)pentanedioate (PubChem CID 87843170) has the molecular formula C44H85NO6 and a molecular weight of 724.16 g/mol. Its IUPAC name is ditetradecyl (2S)-2-(11-hydroxyundecanoylamino)pentanedioate.

Molecular Properties

Compound Nameditetradecyl (2S)-2-(11-hydroxyundecanoylamino)pentanedioate
PubChem CID87843170
Molecular FormulaC44H85NO6
Molecular Weight724.16 g/mol
Exact Mass723.64
IUPAC Nameditetradecyl (2S)-2-(11-hydroxyundecanoylamino)pentanedioate
SMILESCCCCCCCCCCCCCCOC(=O)CC[C@H](NC(=O)CCCCCCCCCCO)C(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C44H85NO6/c1-3-5-7-9-11-13-15-17-21-25-29-33-39-50-43(48)37-36-41(45-42(47)35-31-27-23-19-20-24-28-32-38-46)44(49)51-40-34-30-26-22-18-16-14-12-10-8-6-4-2/h41,46H,3-40H2,1-2H3,(H,45,47)/t41-/m0/s1
InChIKeyKKBUPNRVLFGYAP-RWYGWLOXSA-N
XLogP12.24
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.16
LogP ≤ 512.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ditetradecyl (2S)-2-(11-hydroxyundecanoylamino)pentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

didodecyl (2R)-2-(dodecanoylamino)pentanedioate
CID 174640735
dihexyl (2S)-2-(dodecanoylamino)pentanedioate
CID 151089863
1-O-dodecyl 5-O-octyl (2S)-2-(dodecanoylamino)pentanedioate
CID 90901677
dioctyl (2S)-2-(dodecanoylamino)pentanedioate
CID 54110380
5-O-dodecyl 1-O-ethyl (2S)-2-(dodecanoylamino)pentanedioate
CID 155235101
bis(10-methylundecyl) (2S)-2-(tetradecanoylamino)pentanedioate
CID 141442579
[6-[(1,5-didodecoxy-1,5-dioxopentan-2-yl)amino]-6-oxohexyl]-trimethylazanium
CID 10794609
(2S)-5-hexadecoxy-5-oxo-2-(tridecanoylamino)pentanoic acid
CID 174701519
(2S)-2-(dodecanoylamino)-5-hexadecoxy-5-oxopentanoic acid
CID 174688608
(2S)-5-oxo-2-(tetradecanoylamino)-5-tetradecoxypentanoic acid
CID 174701510
4-[[(2S)-1,5-dihexadecoxy-1,5-dioxopentan-2-yl]amino]-4-oxobutanoate
CID 11955893
(4S)-5-oxo-4-(tridecanoylamino)-5-tridecoxypentanoic acid
CID 141331797

Frequently Asked Questions

What is the IUPAC name of ditetradecyl (2S)-2-(11-hydroxyundecanoylamino)pentanedioate?
The IUPAC name of ditetradecyl (2S)-2-(11-hydroxyundecanoylamino)pentanedioate (CID 87843170) is ditetradecyl (2S)-2-(11-hydroxyundecanoylamino)pentanedioate.
What is the SMILES notation for ditetradecyl (2S)-2-(11-hydroxyundecanoylamino)pentanedioate?
The canonical SMILES for ditetradecyl (2S)-2-(11-hydroxyundecanoylamino)pentanedioate is CCCCCCCCCCCCCCOC(=O)CC[C@H](NC(=O)CCCCCCCCCCO)C(=O)OCCCCCCCCCCCCCC.
What is the InChIKey of ditetradecyl (2S)-2-(11-hydroxyundecanoylamino)pentanedioate?
The InChIKey is KKBUPNRVLFGYAP-RWYGWLOXSA-N. The full InChI is InChI=1S/C44H85NO6/c1-3-5-7-9-11-13-15-17-21-25-29-33-39-50-43(48)37-36-41(45-42(47)35-31-27-23-19-20-24-28-32-38-46)44(49)51-40-34-30-26-22-18-16-14-12-10-8-6-4-2/h41,46H,3-40H2,1-2H3,(H,45,47)/t41-/m0/s1.
What are the key properties of ditetradecyl (2S)-2-(11-hydroxyundecanoylamino)pentanedioate?
ditetradecyl (2S)-2-(11-hydroxyundecanoylamino)pentanedioate has a molecular weight of 724.16 g/mol, XLogP of 12.24, 41 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditetradecyl (2S)-2-(11-hydroxyundecanoylamino)pentanedioate is sourced from PubChem (CID 87843170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).