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

C37H71NO5 — CID 90901677

IUPAC1-O-dodecyl 5-O-octyl (2S)-2-(dodecanoylamino)pentanedioate
SMILESCCCCCCCCCCCCOC(=O)[C@H](CCC(=O)OCCCCCCCC)NC(=O)CCCCCCCCCCC
InChIInChI=1S/C37H71NO5/c1-4-7-10-13-16-18-20-22-25-28-33-43-37(41)34(30-31-36(40)42-32-27-24-15-12-9-6-3)38-35(39)29-26-23-21-19-17-14-11-8-5-2/h34H,4-33H2,1-3H3,(H,38,39)/t34-/m0/s1
InChIKeyFAKZJKKZCXIXQX-UMSFTDKQSA-N
MW609.98 g/mol
LogP10.54
Rot. Bonds33

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

1-O-dodecyl 5-O-octyl (2S)-2-(dodecanoylamino)pentanedioate (PubChem CID 90901677) has the molecular formula C37H71NO5 and a molecular weight of 609.98 g/mol. Its IUPAC name is 1-O-dodecyl 5-O-octyl (2S)-2-(dodecanoylamino)pentanedioate.

Molecular Properties

Compound Name1-O-dodecyl 5-O-octyl (2S)-2-(dodecanoylamino)pentanedioate
PubChem CID90901677
Molecular FormulaC37H71NO5
Molecular Weight609.98 g/mol
Exact Mass609.53
IUPAC Name1-O-dodecyl 5-O-octyl (2S)-2-(dodecanoylamino)pentanedioate
SMILESCCCCCCCCCCCCOC(=O)[C@H](CCC(=O)OCCCCCCCC)NC(=O)CCCCCCCCCCC
InChIInChI=1S/C37H71NO5/c1-4-7-10-13-16-18-20-22-25-28-33-43-37(41)34(30-31-36(40)42-32-27-24-15-12-9-6-3)38-35(39)29-26-23-21-19-17-14-11-8-5-2/h34H,4-33H2,1-3H3,(H,38,39)/t34-/m0/s1
InChIKeyFAKZJKKZCXIXQX-UMSFTDKQSA-N
XLogP10.54
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds33
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.98
LogP ≤ 510.54
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
dioctyl (2S)-2-(dodecanoylamino)pentanedioate
CID 54110380
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-oxo-4-(tridecanoylamino)-5-tridecoxypentanoic acid
CID 141331797

Frequently Asked Questions

What is the IUPAC name of 1-O-dodecyl 5-O-octyl (2S)-2-(dodecanoylamino)pentanedioate?
The IUPAC name of 1-O-dodecyl 5-O-octyl (2S)-2-(dodecanoylamino)pentanedioate (CID 90901677) is 1-O-dodecyl 5-O-octyl (2S)-2-(dodecanoylamino)pentanedioate.
What is the SMILES notation for 1-O-dodecyl 5-O-octyl (2S)-2-(dodecanoylamino)pentanedioate?
The canonical SMILES for 1-O-dodecyl 5-O-octyl (2S)-2-(dodecanoylamino)pentanedioate is CCCCCCCCCCCCOC(=O)[C@H](CCC(=O)OCCCCCCCC)NC(=O)CCCCCCCCCCC.
What is the InChIKey of 1-O-dodecyl 5-O-octyl (2S)-2-(dodecanoylamino)pentanedioate?
The InChIKey is FAKZJKKZCXIXQX-UMSFTDKQSA-N. The full InChI is InChI=1S/C37H71NO5/c1-4-7-10-13-16-18-20-22-25-28-33-43-37(41)34(30-31-36(40)42-32-27-24-15-12-9-6-3)38-35(39)29-26-23-21-19-17-14-11-8-5-2/h34H,4-33H2,1-3H3,(H,38,39)/t34-/m0/s1.
What are the key properties of 1-O-dodecyl 5-O-octyl (2S)-2-(dodecanoylamino)pentanedioate?
1-O-dodecyl 5-O-octyl (2S)-2-(dodecanoylamino)pentanedioate has a molecular weight of 609.98 g/mol, XLogP of 10.54, 33 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-dodecyl 5-O-octyl (2S)-2-(dodecanoylamino)pentanedioate is sourced from PubChem (CID 90901677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).