11-[[(2R)-2-(dodecanoylamino)-2-phenylacetyl]amino]undecanoic acid

C31H52N2O4 — CID 11261204

IUPAC11-[[(2R)-2-(dodecanoylamino)-2-phenylacetyl]amino]undecanoic acid
SMILESCCCCCCCCCCCC(=O)N[C@@H](C(=O)NCCCCCCCCCCC(=O)O)c1ccccc1
InChIInChI=1S/C31H52N2O4/c1-2-3-4-5-6-7-10-13-19-24-28(34)33-30(27-22-17-16-18-23-27)31(37)32-26-21-15-12-9-8-11-14-20-25-29(35)36/h16-18,22-23,30H,2-15,19-21,24-26H2,1H3,(H,32,37)(H,33,34)(H,35,36)/t30-/m1/s1
InChIKeyCRNPUNDTMOLQQI-SSEXGKCCSA-N
MW516.77 g/mol
LogP7.48
Rot. Bonds24

About 11-[[(2R)-2-(dodecanoylamino)-2-phenylacetyl]amino]undecanoic acid

11-[[(2R)-2-(dodecanoylamino)-2-phenylacetyl]amino]undecanoic acid (PubChem CID 11261204) has the molecular formula C31H52N2O4 and a molecular weight of 516.77 g/mol. Its IUPAC name is 11-[[(2R)-2-(dodecanoylamino)-2-phenylacetyl]amino]undecanoic acid.

Molecular Properties

Compound Name11-[[(2R)-2-(dodecanoylamino)-2-phenylacetyl]amino]undecanoic acid
PubChem CID11261204
Molecular FormulaC31H52N2O4
Molecular Weight516.77 g/mol
Exact Mass516.39
IUPAC Name11-[[(2R)-2-(dodecanoylamino)-2-phenylacetyl]amino]undecanoic acid
SMILESCCCCCCCCCCCC(=O)N[C@@H](C(=O)NCCCCCCCCCCC(=O)O)c1ccccc1
InChIInChI=1S/C31H52N2O4/c1-2-3-4-5-6-7-10-13-19-24-28(34)33-30(27-22-17-16-18-23-27)31(37)32-26-21-15-12-9-8-11-14-20-25-29(35)36/h16-18,22-23,30H,2-15,19-21,24-26H2,1H3,(H,32,37)(H,33,34)(H,35,36)/t30-/m1/s1
InChIKeyCRNPUNDTMOLQQI-SSEXGKCCSA-N
XLogP7.48
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.77
LogP ≤ 57.48
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

6-[[(2S)-2-(dodecanoylamino)-2-phenylacetyl]amino]hexanoic acid
CID 69170499
12-[[(2R)-2-(nonanoylamino)-2-phenylacetyl]amino]dodecanoic acid
CID 69170495
methyl 12-[[(2R)-2-(decanoylamino)-2-phenylacetyl]amino]dodecanoate
CID 71070107
(2S)-2-[[(2R)-2-(dodecanoylamino)-2-phenylacetyl]amino]pentanedioic acid
CID 69170847
(2S)-2-(hexanoylamino)-2-phenylacetic acid
CID 28880777
(2R)-2-[[(2R)-2-(octadecanoylamino)-3-phenylpropanoyl]amino]-2-phenylacetic acid
CID 132934284
N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 12049932
N-[(1S)-1-phenylethyl]decanamide
CID 98131360
11-[[2-(dodecanoylamino)-4-methylpentanoyl]amino]undecanoic acid
CID 72758700
N,N'-dihexyl-2-phenylpropanediamide
CID 3396321
N-dodecyl-2,2-diphenylacetamide
CID 5143289
11-(dodecanoylamino)undecanoic acid
CID 4163254

Frequently Asked Questions

What is the IUPAC name of 11-[[(2R)-2-(dodecanoylamino)-2-phenylacetyl]amino]undecanoic acid?
The IUPAC name of 11-[[(2R)-2-(dodecanoylamino)-2-phenylacetyl]amino]undecanoic acid (CID 11261204) is 11-[[(2R)-2-(dodecanoylamino)-2-phenylacetyl]amino]undecanoic acid.
What is the SMILES notation for 11-[[(2R)-2-(dodecanoylamino)-2-phenylacetyl]amino]undecanoic acid?
The canonical SMILES for 11-[[(2R)-2-(dodecanoylamino)-2-phenylacetyl]amino]undecanoic acid is CCCCCCCCCCCC(=O)N[C@@H](C(=O)NCCCCCCCCCCC(=O)O)c1ccccc1.
What is the InChIKey of 11-[[(2R)-2-(dodecanoylamino)-2-phenylacetyl]amino]undecanoic acid?
The InChIKey is CRNPUNDTMOLQQI-SSEXGKCCSA-N. The full InChI is InChI=1S/C31H52N2O4/c1-2-3-4-5-6-7-10-13-19-24-28(34)33-30(27-22-17-16-18-23-27)31(37)32-26-21-15-12-9-8-11-14-20-25-29(35)36/h16-18,22-23,30H,2-15,19-21,24-26H2,1H3,(H,32,37)(H,33,34)(H,35,36)/t30-/m1/s1.
What are the key properties of 11-[[(2R)-2-(dodecanoylamino)-2-phenylacetyl]amino]undecanoic acid?
11-[[(2R)-2-(dodecanoylamino)-2-phenylacetyl]amino]undecanoic acid has a molecular weight of 516.77 g/mol, XLogP of 7.48, 24 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[[(2R)-2-(dodecanoylamino)-2-phenylacetyl]amino]undecanoic acid is sourced from PubChem (CID 11261204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).