(2S)-2-[[(2R)-2-(dodecanoylamino)-2-phenylacetyl]amino]pentanedioic acid

C25H38N2O6 — CID 69170847

IUPAC(2S)-2-[[(2R)-2-(dodecanoylamino)-2-phenylacetyl]amino]pentanedioic acid
SMILESCCCCCCCCCCCC(=O)N[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)c1ccccc1
InChIInChI=1S/C25H38N2O6/c1-2-3-4-5-6-7-8-9-13-16-21(28)27-23(19-14-11-10-12-15-19)24(31)26-20(25(32)33)17-18-22(29)30/h10-12,14-15,20,23H,2-9,13,16-18H2,1H3,(H,26,31)(H,27,28)(H,29,30)(H,32,33)/t20-,23+/m0/s1
InChIKeyXTANUOXTMGICNS-NZQKXSOJSA-N
MW462.59 g/mol
LogP4.20
Rot. Bonds18

About (2S)-2-[[(2R)-2-(dodecanoylamino)-2-phenylacetyl]amino]pentanedioic acid

(2S)-2-[[(2R)-2-(dodecanoylamino)-2-phenylacetyl]amino]pentanedioic acid (PubChem CID 69170847) has the molecular formula C25H38N2O6 and a molecular weight of 462.59 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-(dodecanoylamino)-2-phenylacetyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-(dodecanoylamino)-2-phenylacetyl]amino]pentanedioic acid
PubChem CID69170847
Molecular FormulaC25H38N2O6
Molecular Weight462.59 g/mol
Exact Mass462.27
IUPAC Name(2S)-2-[[(2R)-2-(dodecanoylamino)-2-phenylacetyl]amino]pentanedioic acid
SMILESCCCCCCCCCCCC(=O)N[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)c1ccccc1
InChIInChI=1S/C25H38N2O6/c1-2-3-4-5-6-7-8-9-13-16-21(28)27-23(19-14-11-10-12-15-19)24(31)26-20(25(32)33)17-18-22(29)30/h10-12,14-15,20,23H,2-9,13,16-18H2,1H3,(H,26,31)(H,27,28)(H,29,30)(H,32,33)/t20-,23+/m0/s1
InChIKeyXTANUOXTMGICNS-NZQKXSOJSA-N
XLogP4.20
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2R)-2-(dodecanoylamino)-2-phenylacetyl]amino]pentanedioic acid with MolForge

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Related Compounds

11-[[(2R)-2-(dodecanoylamino)-2-phenylacetyl]amino]undecanoic acid
CID 11261204
6-[[(2S)-2-(dodecanoylamino)-2-phenylacetyl]amino]hexanoic acid
CID 69170499
12-[[(2R)-2-(nonanoylamino)-2-phenylacetyl]amino]dodecanoic acid
CID 69170495
(2S)-2-(hexanoylamino)-2-phenylacetic acid
CID 28880777
(2S)-2-(tetradecanoylamino)pentanedioic acid
CID 18634845
2-(dodecanoylamino)pentanedioic acid;bis(hexane)
CID 175093348
(2R)-2-(undecanoylamino)pentanedioic acid
CID 11472521
N-Myristoyl-L-glutamic acid sodium salt
CID 87532244
potassium (2R)-2-(dodecanoylamino)pentanedioic acid
CID 10270407
azane;(2S)-2-(dodecanoylamino)pentanedioic acid
CID 173170599
alumane;(2S)-2-(dodecanoylamino)pentanedioic acid
CID 173075186
(2S)-2-(hexanoylamino)pentanedioic acid
CID 54368145

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-(dodecanoylamino)-2-phenylacetyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(2R)-2-(dodecanoylamino)-2-phenylacetyl]amino]pentanedioic acid (CID 69170847) is (2S)-2-[[(2R)-2-(dodecanoylamino)-2-phenylacetyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-(dodecanoylamino)-2-phenylacetyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-(dodecanoylamino)-2-phenylacetyl]amino]pentanedioic acid is CCCCCCCCCCCC(=O)N[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-[[(2R)-2-(dodecanoylamino)-2-phenylacetyl]amino]pentanedioic acid?
The InChIKey is XTANUOXTMGICNS-NZQKXSOJSA-N. The full InChI is InChI=1S/C25H38N2O6/c1-2-3-4-5-6-7-8-9-13-16-21(28)27-23(19-14-11-10-12-15-19)24(31)26-20(25(32)33)17-18-22(29)30/h10-12,14-15,20,23H,2-9,13,16-18H2,1H3,(H,26,31)(H,27,28)(H,29,30)(H,32,33)/t20-,23+/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-(dodecanoylamino)-2-phenylacetyl]amino]pentanedioic acid?
(2S)-2-[[(2R)-2-(dodecanoylamino)-2-phenylacetyl]amino]pentanedioic acid has a molecular weight of 462.59 g/mol, XLogP of 4.20, 18 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-(dodecanoylamino)-2-phenylacetyl]amino]pentanedioic acid is sourced from PubChem (CID 69170847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).