methyl 11-[[(2S)-2-(dodecanoylamino)-4-methylpentanoyl]amino]undecanoate

C30H58N2O4 — CID 11168170

IUPACmethyl 11-[[(2S)-2-(dodecanoylamino)-4-methylpentanoyl]amino]undecanoate
SMILESCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)NCCCCCCCCCCC(=O)OC
InChIInChI=1S/C30H58N2O4/c1-5-6-7-8-9-10-13-16-19-22-28(33)32-27(25-26(2)3)30(35)31-24-21-18-15-12-11-14-17-20-23-29(34)36-4/h26-27H,5-25H2,1-4H3,(H,31,35)(H,32,33)/t27-/m0/s1
InChIKeyLPZWCMUFTRZKQQ-MHZLTWQESA-N
MW510.80 g/mol
LogP7.24
Rot. Bonds25

About methyl 11-[[(2S)-2-(dodecanoylamino)-4-methylpentanoyl]amino]undecanoate

methyl 11-[[(2S)-2-(dodecanoylamino)-4-methylpentanoyl]amino]undecanoate (PubChem CID 11168170) has the molecular formula C30H58N2O4 and a molecular weight of 510.80 g/mol. Its IUPAC name is methyl 11-[[(2S)-2-(dodecanoylamino)-4-methylpentanoyl]amino]undecanoate.

Molecular Properties

Compound Namemethyl 11-[[(2S)-2-(dodecanoylamino)-4-methylpentanoyl]amino]undecanoate
PubChem CID11168170
Molecular FormulaC30H58N2O4
Molecular Weight510.80 g/mol
Exact Mass510.44
IUPAC Namemethyl 11-[[(2S)-2-(dodecanoylamino)-4-methylpentanoyl]amino]undecanoate
SMILESCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)NCCCCCCCCCCC(=O)OC
InChIInChI=1S/C30H58N2O4/c1-5-6-7-8-9-10-13-16-19-22-28(33)32-27(25-26(2)3)30(35)31-24-21-18-15-12-11-14-17-20-23-29(34)36-4/h26-27H,5-25H2,1-4H3,(H,31,35)(H,32,33)/t27-/m0/s1
InChIKeyLPZWCMUFTRZKQQ-MHZLTWQESA-N
XLogP7.24
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.80
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 11-[[(2S)-2-(dodecanoylamino)-4-methylpentanoyl]amino]undecanoate with MolForge

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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
11-[[2-(dodecanoylamino)-4-methylpentanoyl]amino]undecanoic acid
CID 72758700
2-[[(2S)-4-methyl-2-(undecanoylamino)pentanoyl]amino]acetic acid
CID 101117017
methyl 4-methyl-2-(tridecanoylamino)pentanoate
CID 19368983
methyl 5-(octadecanoylamino)pentanoate
CID 155660844
methyl 6-(nonanoylamino)hexanoate
CID 43423430
methyl 10-(octadecanoylamino)decanoate
CID 54073329
(2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide
CID 71380986

Frequently Asked Questions

What is the IUPAC name of methyl 11-[[(2S)-2-(dodecanoylamino)-4-methylpentanoyl]amino]undecanoate?
The IUPAC name of methyl 11-[[(2S)-2-(dodecanoylamino)-4-methylpentanoyl]amino]undecanoate (CID 11168170) is methyl 11-[[(2S)-2-(dodecanoylamino)-4-methylpentanoyl]amino]undecanoate.
What is the SMILES notation for methyl 11-[[(2S)-2-(dodecanoylamino)-4-methylpentanoyl]amino]undecanoate?
The canonical SMILES for methyl 11-[[(2S)-2-(dodecanoylamino)-4-methylpentanoyl]amino]undecanoate is CCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)NCCCCCCCCCCC(=O)OC.
What is the InChIKey of methyl 11-[[(2S)-2-(dodecanoylamino)-4-methylpentanoyl]amino]undecanoate?
The InChIKey is LPZWCMUFTRZKQQ-MHZLTWQESA-N. The full InChI is InChI=1S/C30H58N2O4/c1-5-6-7-8-9-10-13-16-19-22-28(33)32-27(25-26(2)3)30(35)31-24-21-18-15-12-11-14-17-20-23-29(34)36-4/h26-27H,5-25H2,1-4H3,(H,31,35)(H,32,33)/t27-/m0/s1.
What are the key properties of methyl 11-[[(2S)-2-(dodecanoylamino)-4-methylpentanoyl]amino]undecanoate?
methyl 11-[[(2S)-2-(dodecanoylamino)-4-methylpentanoyl]amino]undecanoate has a molecular weight of 510.80 g/mol, XLogP of 7.24, 25 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-[[(2S)-2-(dodecanoylamino)-4-methylpentanoyl]amino]undecanoate is sourced from PubChem (CID 11168170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).