(2R)-2-[[(2R)-2-(octadecanoylamino)-3-phenylpropanoyl]amino]-2-phenylacetic acid

C35H52N2O4 — CID 132934284

IUPAC(2R)-2-[[(2R)-2-(octadecanoylamino)-3-phenylpropanoyl]amino]-2-phenylacetic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](C(=O)O)c1ccccc1
InChIInChI=1S/C35H52N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-27-32(38)36-31(28-29-23-18-16-19-24-29)34(39)37-33(35(40)41)30-25-20-17-21-26-30/h16-21,23-26,31,33H,2-15,22,27-28H2,1H3,(H,36,38)(H,37,39)(H,40,41)/t31-,33-/m1/s1
InChIKeyVLULDSCBAFJYFI-ZQWAWDFXSA-N
MW564.81 g/mol
LogP7.92
Rot. Bonds23

About (2R)-2-[[(2R)-2-(octadecanoylamino)-3-phenylpropanoyl]amino]-2-phenylacetic acid

(2R)-2-[[(2R)-2-(octadecanoylamino)-3-phenylpropanoyl]amino]-2-phenylacetic acid (PubChem CID 132934284) has the molecular formula C35H52N2O4 and a molecular weight of 564.81 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-(octadecanoylamino)-3-phenylpropanoyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2R)-2-[[(2R)-2-(octadecanoylamino)-3-phenylpropanoyl]amino]-2-phenylacetic acid
PubChem CID132934284
Molecular FormulaC35H52N2O4
Molecular Weight564.81 g/mol
Exact Mass564.39
IUPAC Name(2R)-2-[[(2R)-2-(octadecanoylamino)-3-phenylpropanoyl]amino]-2-phenylacetic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](C(=O)O)c1ccccc1
InChIInChI=1S/C35H52N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-27-32(38)36-31(28-29-23-18-16-19-24-29)34(39)37-33(35(40)41)30-25-20-17-21-26-30/h16-21,23-26,31,33H,2-15,22,27-28H2,1H3,(H,36,38)(H,37,39)(H,40,41)/t31-,33-/m1/s1
InChIKeyVLULDSCBAFJYFI-ZQWAWDFXSA-N
XLogP7.92
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.81
LogP ≤ 57.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-2-[[(2R)-2-(octadecanoylamino)-3-phenylpropanoyl]amino]-2-phenylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-phenyl-2-(undecanoylamino)propanoic acid
CID 71318408
(2R)-2-(dodecanoylamino)-3-phenylpropanoic acid
CID 10936951
(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid
CID 171116992
2-(dodecanoylamino)-3-phenylpropanoic acid
CID 14509918
N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 12049932
CID 160842704
CID 160842704
(2S)-2-(hexanoylamino)-2-phenylacetic acid
CID 28880777
N-[1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]heptanamide
CID 42701600
N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]hexanamide
CID 42706052
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]octadecanamide
CID 54545084
methyl 3-phenyl-2-(tetradecanoylamino)propanoate
CID 54789812
methyl 2-(octanoylamino)-3-phenylpropanoate
CID 531518

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-2-(octadecanoylamino)-3-phenylpropanoyl]amino]-2-phenylacetic acid?
The IUPAC name of (2R)-2-[[(2R)-2-(octadecanoylamino)-3-phenylpropanoyl]amino]-2-phenylacetic acid (CID 132934284) is (2R)-2-[[(2R)-2-(octadecanoylamino)-3-phenylpropanoyl]amino]-2-phenylacetic acid.
What is the SMILES notation for (2R)-2-[[(2R)-2-(octadecanoylamino)-3-phenylpropanoyl]amino]-2-phenylacetic acid?
The canonical SMILES for (2R)-2-[[(2R)-2-(octadecanoylamino)-3-phenylpropanoyl]amino]-2-phenylacetic acid is CCCCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2R)-2-[[(2R)-2-(octadecanoylamino)-3-phenylpropanoyl]amino]-2-phenylacetic acid?
The InChIKey is VLULDSCBAFJYFI-ZQWAWDFXSA-N. The full InChI is InChI=1S/C35H52N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-27-32(38)36-31(28-29-23-18-16-19-24-29)34(39)37-33(35(40)41)30-25-20-17-21-26-30/h16-21,23-26,31,33H,2-15,22,27-28H2,1H3,(H,36,38)(H,37,39)(H,40,41)/t31-,33-/m1/s1.
What are the key properties of (2R)-2-[[(2R)-2-(octadecanoylamino)-3-phenylpropanoyl]amino]-2-phenylacetic acid?
(2R)-2-[[(2R)-2-(octadecanoylamino)-3-phenylpropanoyl]amino]-2-phenylacetic acid has a molecular weight of 564.81 g/mol, XLogP of 7.92, 23 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2R)-2-(octadecanoylamino)-3-phenylpropanoyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 132934284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).