didodecyl (2R)-2-(dodecanoylamino)pentanedioate

C41H79NO5 — CID 174640735

IUPACdidodecyl (2R)-2-(dodecanoylamino)pentanedioate
SMILESCCCCCCCCCCCCOC(=O)CC[C@@H](NC(=O)CCCCCCCCCCC)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C41H79NO5/c1-4-7-10-13-16-19-22-25-28-31-36-46-40(44)35-34-38(42-39(43)33-30-27-24-21-18-15-12-9-6-3)41(45)47-37-32-29-26-23-20-17-14-11-8-5-2/h38H,4-37H2,1-3H3,(H,42,43)/t38-/m1/s1
InChIKeyOKUKGXPRGMWAFM-KXQOOQHDSA-N
MW666.09 g/mol
LogP12.10
Rot. Bonds37

About didodecyl (2R)-2-(dodecanoylamino)pentanedioate

didodecyl (2R)-2-(dodecanoylamino)pentanedioate (PubChem CID 174640735) has the molecular formula C41H79NO5 and a molecular weight of 666.09 g/mol. Its IUPAC name is didodecyl (2R)-2-(dodecanoylamino)pentanedioate.

Molecular Properties

Compound Namedidodecyl (2R)-2-(dodecanoylamino)pentanedioate
PubChem CID174640735
Molecular FormulaC41H79NO5
Molecular Weight666.09 g/mol
Exact Mass665.60
IUPAC Namedidodecyl (2R)-2-(dodecanoylamino)pentanedioate
SMILESCCCCCCCCCCCCOC(=O)CC[C@@H](NC(=O)CCCCCCCCCCC)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C41H79NO5/c1-4-7-10-13-16-19-22-25-28-31-36-46-40(44)35-34-38(42-39(43)33-30-27-24-21-18-15-12-9-6-3)41(45)47-37-32-29-26-23-20-17-14-11-8-5-2/h38H,4-37H2,1-3H3,(H,42,43)/t38-/m1/s1
InChIKeyOKUKGXPRGMWAFM-KXQOOQHDSA-N
XLogP12.10
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds37
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.09
LogP ≤ 512.10
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

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
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 didodecyl (2R)-2-(dodecanoylamino)pentanedioate?
The IUPAC name of didodecyl (2R)-2-(dodecanoylamino)pentanedioate (CID 174640735) is didodecyl (2R)-2-(dodecanoylamino)pentanedioate.
What is the SMILES notation for didodecyl (2R)-2-(dodecanoylamino)pentanedioate?
The canonical SMILES for didodecyl (2R)-2-(dodecanoylamino)pentanedioate is CCCCCCCCCCCCOC(=O)CC[C@@H](NC(=O)CCCCCCCCCCC)C(=O)OCCCCCCCCCCCC.
What is the InChIKey of didodecyl (2R)-2-(dodecanoylamino)pentanedioate?
The InChIKey is OKUKGXPRGMWAFM-KXQOOQHDSA-N. The full InChI is InChI=1S/C41H79NO5/c1-4-7-10-13-16-19-22-25-28-31-36-46-40(44)35-34-38(42-39(43)33-30-27-24-21-18-15-12-9-6-3)41(45)47-37-32-29-26-23-20-17-14-11-8-5-2/h38H,4-37H2,1-3H3,(H,42,43)/t38-/m1/s1.
What are the key properties of didodecyl (2R)-2-(dodecanoylamino)pentanedioate?
didodecyl (2R)-2-(dodecanoylamino)pentanedioate has a molecular weight of 666.09 g/mol, XLogP of 12.10, 37 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for didodecyl (2R)-2-(dodecanoylamino)pentanedioate is sourced from PubChem (CID 174640735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).