11-[[2-(dodecanoylamino)-4-methylpentanoyl]amino]undecanoic acid

C29H56N2O4 — CID 72758700

IUPAC11-[[2-(dodecanoylamino)-4-methylpentanoyl]amino]undecanoic acid
SMILESCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)NCCCCCCCCCCC(=O)O
InChIInChI=1S/C29H56N2O4/c1-4-5-6-7-8-9-12-15-18-21-27(32)31-26(24-25(2)3)29(35)30-23-20-17-14-11-10-13-16-19-22-28(33)34/h25-26H,4-24H2,1-3H3,(H,30,35)(H,31,32)(H,33,34)
InChIKeyJGJOBWUXDWLPBD-UHFFFAOYSA-N
MW496.78 g/mol
LogP7.15
Rot. Bonds25

About 11-[[2-(dodecanoylamino)-4-methylpentanoyl]amino]undecanoic acid

11-[[2-(dodecanoylamino)-4-methylpentanoyl]amino]undecanoic acid (PubChem CID 72758700) has the molecular formula C29H56N2O4 and a molecular weight of 496.78 g/mol. Its IUPAC name is 11-[[2-(dodecanoylamino)-4-methylpentanoyl]amino]undecanoic acid.

Molecular Properties

Compound Name11-[[2-(dodecanoylamino)-4-methylpentanoyl]amino]undecanoic acid
PubChem CID72758700
Molecular FormulaC29H56N2O4
Molecular Weight496.78 g/mol
Exact Mass496.42
IUPAC Name11-[[2-(dodecanoylamino)-4-methylpentanoyl]amino]undecanoic acid
SMILESCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)NCCCCCCCCCCC(=O)O
InChIInChI=1S/C29H56N2O4/c1-4-5-6-7-8-9-12-15-18-21-27(32)31-26(24-25(2)3)29(35)30-23-20-17-14-11-10-13-16-19-22-28(33)34/h25-26H,4-24H2,1-3H3,(H,30,35)(H,31,32)(H,33,34)
InChIKeyJGJOBWUXDWLPBD-UHFFFAOYSA-N
XLogP7.15
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.78
LogP ≤ 57.15
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

N-[(2S)-4-methyl-1-(octylamino)-1-oxopentan-2-yl]octadecanamide
CID 135364151
N-[1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]docosanamide
CID 135364067
N-[(2S)-1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]hexadecanamide
CID 135364086
N-[1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]hexadecanamide
CID 135364087
N-[(2S)-1-(butylamino)-4-methyl-1-oxopentan-2-yl]dodecanamide
CID 101082096
2-[[(2S)-4-methyl-2-(undecanoylamino)pentanoyl]amino]acetic acid
CID 101117017
methyl 11-[[(2S)-2-(dodecanoylamino)-4-methylpentanoyl]amino]undecanoate
CID 11168170
(4S)-4-(dodecanoylamino)-5-(dodecylamino)-5-oxopentanoic acid
CID 71347197
4-[[4-amino-2-(dodecanoylamino)-4-oxobutanoyl]amino]butanoic acid
CID 174194142
22-[[1-carboxy-4-(heptylamino)-4-oxobutyl]amino]-22-oxodocosanoic acid
CID 178049732
(2S)-4-methyl-2-(pentadecanoylamino)pentanoic acid
CID 54331833
(2S)-4-methyl-2-(octanoylamino)pentanoic acid
CID 15021466

Frequently Asked Questions

What is the IUPAC name of 11-[[2-(dodecanoylamino)-4-methylpentanoyl]amino]undecanoic acid?
The IUPAC name of 11-[[2-(dodecanoylamino)-4-methylpentanoyl]amino]undecanoic acid (CID 72758700) is 11-[[2-(dodecanoylamino)-4-methylpentanoyl]amino]undecanoic acid.
What is the SMILES notation for 11-[[2-(dodecanoylamino)-4-methylpentanoyl]amino]undecanoic acid?
The canonical SMILES for 11-[[2-(dodecanoylamino)-4-methylpentanoyl]amino]undecanoic acid is CCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)NCCCCCCCCCCC(=O)O.
What is the InChIKey of 11-[[2-(dodecanoylamino)-4-methylpentanoyl]amino]undecanoic acid?
The InChIKey is JGJOBWUXDWLPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56N2O4/c1-4-5-6-7-8-9-12-15-18-21-27(32)31-26(24-25(2)3)29(35)30-23-20-17-14-11-10-13-16-19-22-28(33)34/h25-26H,4-24H2,1-3H3,(H,30,35)(H,31,32)(H,33,34).
What are the key properties of 11-[[2-(dodecanoylamino)-4-methylpentanoyl]amino]undecanoic acid?
11-[[2-(dodecanoylamino)-4-methylpentanoyl]amino]undecanoic acid has a molecular weight of 496.78 g/mol, XLogP of 7.15, 25 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[[2-(dodecanoylamino)-4-methylpentanoyl]amino]undecanoic acid is sourced from PubChem (CID 72758700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).