dioctyl (2S)-2-(dodecanoylamino)pentanedioate

C33H63NO5 — CID 54110380

IUPACdioctyl (2S)-2-(dodecanoylamino)pentanedioate
SMILESCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)OCCCCCCCC)C(=O)OCCCCCCCC
InChIInChI=1S/C33H63NO5/c1-4-7-10-13-16-17-18-19-22-25-31(35)34-30(33(37)39-29-24-21-15-12-9-6-3)26-27-32(36)38-28-23-20-14-11-8-5-2/h30H,4-29H2,1-3H3,(H,34,35)/t30-/m0/s1
InChIKeyNGRGYTNUELBBAV-PMERELPUSA-N
MW553.87 g/mol
LogP8.98
Rot. Bonds29

About dioctyl (2S)-2-(dodecanoylamino)pentanedioate

dioctyl (2S)-2-(dodecanoylamino)pentanedioate (PubChem CID 54110380) has the molecular formula C33H63NO5 and a molecular weight of 553.87 g/mol. Its IUPAC name is dioctyl (2S)-2-(dodecanoylamino)pentanedioate.

Molecular Properties

Compound Namedioctyl (2S)-2-(dodecanoylamino)pentanedioate
PubChem CID54110380
Molecular FormulaC33H63NO5
Molecular Weight553.87 g/mol
Exact Mass553.47
IUPAC Namedioctyl (2S)-2-(dodecanoylamino)pentanedioate
SMILESCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)OCCCCCCCC)C(=O)OCCCCCCCC
InChIInChI=1S/C33H63NO5/c1-4-7-10-13-16-17-18-19-22-25-31(35)34-30(33(37)39-29-24-21-15-12-9-6-3)26-27-32(36)38-28-23-20-14-11-8-5-2/h30H,4-29H2,1-3H3,(H,34,35)/t30-/m0/s1
InChIKeyNGRGYTNUELBBAV-PMERELPUSA-N
XLogP8.98
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds29
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.87
LogP ≤ 58.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
5-O-dodecyl 1-O-ethyl (2S)-2-(dodecanoylamino)pentanedioate
CID 155235101
ditetradecyl (2S)-2-(11-hydroxyundecanoylamino)pentanedioate
CID 87843170
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-dodecoxy-5-oxo-4-(tetradecanoylamino)pentanoic acid
CID 141331847

Frequently Asked Questions

What is the IUPAC name of dioctyl (2S)-2-(dodecanoylamino)pentanedioate?
The IUPAC name of dioctyl (2S)-2-(dodecanoylamino)pentanedioate (CID 54110380) is dioctyl (2S)-2-(dodecanoylamino)pentanedioate.
What is the SMILES notation for dioctyl (2S)-2-(dodecanoylamino)pentanedioate?
The canonical SMILES for dioctyl (2S)-2-(dodecanoylamino)pentanedioate is CCCCCCCCCCCC(=O)N[C@@H](CCC(=O)OCCCCCCCC)C(=O)OCCCCCCCC.
What is the InChIKey of dioctyl (2S)-2-(dodecanoylamino)pentanedioate?
The InChIKey is NGRGYTNUELBBAV-PMERELPUSA-N. The full InChI is InChI=1S/C33H63NO5/c1-4-7-10-13-16-17-18-19-22-25-31(35)34-30(33(37)39-29-24-21-15-12-9-6-3)26-27-32(36)38-28-23-20-14-11-8-5-2/h30H,4-29H2,1-3H3,(H,34,35)/t30-/m0/s1.
What are the key properties of dioctyl (2S)-2-(dodecanoylamino)pentanedioate?
dioctyl (2S)-2-(dodecanoylamino)pentanedioate has a molecular weight of 553.87 g/mol, XLogP of 8.98, 29 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl (2S)-2-(dodecanoylamino)pentanedioate is sourced from PubChem (CID 54110380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).