(4S)-4-(dodecanoylamino)-5-(dodecylamino)-5-oxopentanoic acid

C29H56N2O4 — CID 71347197

IUPAC(4S)-4-(dodecanoylamino)-5-(dodecylamino)-5-oxopentanoic acid
SMILESCCCCCCCCCCCCNC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCC
InChIInChI=1S/C29H56N2O4/c1-3-5-7-9-11-13-15-17-19-21-25-30-29(35)26(23-24-28(33)34)31-27(32)22-20-18-16-14-12-10-8-6-4-2/h26H,3-25H2,1-2H3,(H,30,35)(H,31,32)(H,33,34)/t26-/m0/s1
InChIKeyDMJKZOLWAUUQCW-SANMLTNESA-N
MW496.78 g/mol
LogP7.29
Rot. Bonds26

About (4S)-4-(dodecanoylamino)-5-(dodecylamino)-5-oxopentanoic acid

(4S)-4-(dodecanoylamino)-5-(dodecylamino)-5-oxopentanoic acid (PubChem CID 71347197) has the molecular formula C29H56N2O4 and a molecular weight of 496.78 g/mol. Its IUPAC name is (4S)-4-(dodecanoylamino)-5-(dodecylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-(dodecanoylamino)-5-(dodecylamino)-5-oxopentanoic acid
PubChem CID71347197
Molecular FormulaC29H56N2O4
Molecular Weight496.78 g/mol
Exact Mass496.42
IUPAC Name(4S)-4-(dodecanoylamino)-5-(dodecylamino)-5-oxopentanoic acid
SMILESCCCCCCCCCCCCNC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCC
InChIInChI=1S/C29H56N2O4/c1-3-5-7-9-11-13-15-17-19-21-25-30-29(35)26(23-24-28(33)34)31-27(32)22-20-18-16-14-12-10-8-6-4-2/h26H,3-25H2,1-2H3,(H,30,35)(H,31,32)(H,33,34)/t26-/m0/s1
InChIKeyDMJKZOLWAUUQCW-SANMLTNESA-N
XLogP7.29
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.78
LogP ≤ 57.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2,6-bis[[(2S)-4-carboxy-2-(tetradecanoylamino)butanoyl]amino]hexanoic acid
CID 102099724
(2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide
CID 71380986
(2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide
CID 71380985
(2S)-N,N'-dibutyl-2-(octanoylamino)pentanediamide
CID 71362769
4-(dodecanoylamino)-5-(hydroxyamino)-5-oxopentanoic acid
CID 86196157
5-[[4-carboxy-1-[6-(dodecanoylamino)hexylamino]-1-oxobutan-2-yl]amino]-5-oxo-4-(propylamino)pentanoic acid
CID 166081969
11-[[2-(dodecanoylamino)-4-methylpentanoyl]amino]undecanoic acid
CID 72758700
22-[[1-carboxy-4-(heptylamino)-4-oxobutyl]amino]-22-oxodocosanoic acid
CID 178049732
(2R)-2-(undecanoylamino)pentanedioic acid
CID 11472521
(2S)-2-(tetradecanoylamino)pentanedioic acid
CID 18634845
2-(dodecanoylamino)pentanedioic acid;bis(hexane)
CID 175093348
(4S)-5-oxo-5-(pentylamino)-4-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoylamino]pentanoic acid
CID 166816274

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(dodecanoylamino)-5-(dodecylamino)-5-oxopentanoic acid?
The IUPAC name of (4S)-4-(dodecanoylamino)-5-(dodecylamino)-5-oxopentanoic acid (CID 71347197) is (4S)-4-(dodecanoylamino)-5-(dodecylamino)-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-(dodecanoylamino)-5-(dodecylamino)-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-(dodecanoylamino)-5-(dodecylamino)-5-oxopentanoic acid is CCCCCCCCCCCCNC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCC.
What is the InChIKey of (4S)-4-(dodecanoylamino)-5-(dodecylamino)-5-oxopentanoic acid?
The InChIKey is DMJKZOLWAUUQCW-SANMLTNESA-N. The full InChI is InChI=1S/C29H56N2O4/c1-3-5-7-9-11-13-15-17-19-21-25-30-29(35)26(23-24-28(33)34)31-27(32)22-20-18-16-14-12-10-8-6-4-2/h26H,3-25H2,1-2H3,(H,30,35)(H,31,32)(H,33,34)/t26-/m0/s1.
What are the key properties of (4S)-4-(dodecanoylamino)-5-(dodecylamino)-5-oxopentanoic acid?
(4S)-4-(dodecanoylamino)-5-(dodecylamino)-5-oxopentanoic acid has a molecular weight of 496.78 g/mol, XLogP of 7.29, 26 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(dodecanoylamino)-5-(dodecylamino)-5-oxopentanoic acid is sourced from PubChem (CID 71347197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).