5-O-dodecyl 1-O-ethyl (2S)-2-(dodecanoylamino)pentanedioate

C31H59NO5 — CID 155235101

IUPAC5-O-dodecyl 1-O-ethyl (2S)-2-(dodecanoylamino)pentanedioate
SMILESCCCCCCCCCCCCOC(=O)CC[C@H](NC(=O)CCCCCCCCCCC)C(=O)OCC
InChIInChI=1S/C31H59NO5/c1-4-7-9-11-13-15-17-19-21-23-27-37-30(34)26-25-28(31(35)36-6-3)32-29(33)24-22-20-18-16-14-12-10-8-5-2/h28H,4-27H2,1-3H3,(H,32,33)/t28-/m0/s1
InChIKeySJLHNGQHHNKRSM-NDEPHWFRSA-N
MW525.82 g/mol
LogP8.20
Rot. Bonds27

About 5-O-dodecyl 1-O-ethyl (2S)-2-(dodecanoylamino)pentanedioate

5-O-dodecyl 1-O-ethyl (2S)-2-(dodecanoylamino)pentanedioate (PubChem CID 155235101) has the molecular formula C31H59NO5 and a molecular weight of 525.82 g/mol. Its IUPAC name is 5-O-dodecyl 1-O-ethyl (2S)-2-(dodecanoylamino)pentanedioate.

Molecular Properties

Compound Name5-O-dodecyl 1-O-ethyl (2S)-2-(dodecanoylamino)pentanedioate
PubChem CID155235101
Molecular FormulaC31H59NO5
Molecular Weight525.82 g/mol
Exact Mass525.44
IUPAC Name5-O-dodecyl 1-O-ethyl (2S)-2-(dodecanoylamino)pentanedioate
SMILESCCCCCCCCCCCCOC(=O)CC[C@H](NC(=O)CCCCCCCCCCC)C(=O)OCC
InChIInChI=1S/C31H59NO5/c1-4-7-9-11-13-15-17-19-21-23-27-37-30(34)26-25-28(31(35)36-6-3)32-29(33)24-22-20-18-16-14-12-10-8-5-2/h28H,4-27H2,1-3H3,(H,32,33)/t28-/m0/s1
InChIKeySJLHNGQHHNKRSM-NDEPHWFRSA-N
XLogP8.20
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.82
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-O-dodecyl 1-O-ethyl (2S)-2-(dodecanoylamino)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
ditetradecyl (2S)-2-(11-hydroxyundecanoylamino)pentanedioate
CID 87843170
diethyl 2-[[10-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-10-oxodecanoyl]amino]pentanedioate
CID 3104562
diethyl (2S)-2-[[9-[[(2R)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-9-oxononanoyl]amino]pentanedioate
CID 92532578
bis(10-methylundecyl) (2S)-2-(tetradecanoylamino)pentanedioate
CID 141442579
(2S)-2-(dodecanoylamino)-5-hexadecoxy-5-oxopentanoic acid
CID 174688608
(2S)-5-hexadecoxy-5-oxo-2-(tridecanoylamino)pentanoic acid
CID 174701519
(2S)-5-oxo-2-(tetradecanoylamino)-5-tetradecoxypentanoic acid
CID 174701510
[6-[(1,5-didodecoxy-1,5-dioxopentan-2-yl)amino]-6-oxohexyl]-trimethylazanium
CID 10794609

Frequently Asked Questions

What is the IUPAC name of 5-O-dodecyl 1-O-ethyl (2S)-2-(dodecanoylamino)pentanedioate?
The IUPAC name of 5-O-dodecyl 1-O-ethyl (2S)-2-(dodecanoylamino)pentanedioate (CID 155235101) is 5-O-dodecyl 1-O-ethyl (2S)-2-(dodecanoylamino)pentanedioate.
What is the SMILES notation for 5-O-dodecyl 1-O-ethyl (2S)-2-(dodecanoylamino)pentanedioate?
The canonical SMILES for 5-O-dodecyl 1-O-ethyl (2S)-2-(dodecanoylamino)pentanedioate is CCCCCCCCCCCCOC(=O)CC[C@H](NC(=O)CCCCCCCCCCC)C(=O)OCC.
What is the InChIKey of 5-O-dodecyl 1-O-ethyl (2S)-2-(dodecanoylamino)pentanedioate?
The InChIKey is SJLHNGQHHNKRSM-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H59NO5/c1-4-7-9-11-13-15-17-19-21-23-27-37-30(34)26-25-28(31(35)36-6-3)32-29(33)24-22-20-18-16-14-12-10-8-5-2/h28H,4-27H2,1-3H3,(H,32,33)/t28-/m0/s1.
What are the key properties of 5-O-dodecyl 1-O-ethyl (2S)-2-(dodecanoylamino)pentanedioate?
5-O-dodecyl 1-O-ethyl (2S)-2-(dodecanoylamino)pentanedioate has a molecular weight of 525.82 g/mol, XLogP of 8.20, 27 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-dodecyl 1-O-ethyl (2S)-2-(dodecanoylamino)pentanedioate is sourced from PubChem (CID 155235101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).