dihexyl (2S)-2-(dodecanoylamino)pentanedioate

C29H55NO5 — CID 151089863

IUPACdihexyl (2S)-2-(dodecanoylamino)pentanedioate
SMILESCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)OCCCCCC)C(=O)OCCCCCC
InChIInChI=1S/C29H55NO5/c1-4-7-10-13-14-15-16-17-18-21-27(31)30-26(29(33)35-25-20-12-9-6-3)22-23-28(32)34-24-19-11-8-5-2/h26H,4-25H2,1-3H3,(H,30,31)/t26-/m0/s1
InChIKeyMLWYBKONUFEQAG-SANMLTNESA-N
MW497.76 g/mol
LogP7.42
Rot. Bonds25

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

dihexyl (2S)-2-(dodecanoylamino)pentanedioate (PubChem CID 151089863) has the molecular formula C29H55NO5 and a molecular weight of 497.76 g/mol. Its IUPAC name is dihexyl (2S)-2-(dodecanoylamino)pentanedioate.

Molecular Properties

Compound Namedihexyl (2S)-2-(dodecanoylamino)pentanedioate
PubChem CID151089863
Molecular FormulaC29H55NO5
Molecular Weight497.76 g/mol
Exact Mass497.41
IUPAC Namedihexyl (2S)-2-(dodecanoylamino)pentanedioate
SMILESCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)OCCCCCC)C(=O)OCCCCCC
InChIInChI=1S/C29H55NO5/c1-4-7-10-13-14-15-16-17-18-21-27(31)30-26(29(33)35-25-20-12-9-6-3)22-23-28(32)34-24-19-11-8-5-2/h26H,4-25H2,1-3H3,(H,30,31)/t26-/m0/s1
InChIKeyMLWYBKONUFEQAG-SANMLTNESA-N
XLogP7.42
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.76
LogP ≤ 57.42
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
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 dihexyl (2S)-2-(dodecanoylamino)pentanedioate?
The IUPAC name of dihexyl (2S)-2-(dodecanoylamino)pentanedioate (CID 151089863) is dihexyl (2S)-2-(dodecanoylamino)pentanedioate.
What is the SMILES notation for dihexyl (2S)-2-(dodecanoylamino)pentanedioate?
The canonical SMILES for dihexyl (2S)-2-(dodecanoylamino)pentanedioate is CCCCCCCCCCCC(=O)N[C@@H](CCC(=O)OCCCCCC)C(=O)OCCCCCC.
What is the InChIKey of dihexyl (2S)-2-(dodecanoylamino)pentanedioate?
The InChIKey is MLWYBKONUFEQAG-SANMLTNESA-N. The full InChI is InChI=1S/C29H55NO5/c1-4-7-10-13-14-15-16-17-18-21-27(31)30-26(29(33)35-25-20-12-9-6-3)22-23-28(32)34-24-19-11-8-5-2/h26H,4-25H2,1-3H3,(H,30,31)/t26-/m0/s1.
What are the key properties of dihexyl (2S)-2-(dodecanoylamino)pentanedioate?
dihexyl (2S)-2-(dodecanoylamino)pentanedioate has a molecular weight of 497.76 g/mol, XLogP of 7.42, 25 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dihexyl (2S)-2-(dodecanoylamino)pentanedioate is sourced from PubChem (CID 151089863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).