3-[[(2S)-2-[[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-phenylpropanoyl]amino]propanoic acid

C33H38N2O7 — CID 18604342

IUPAC3-[[(2S)-2-[[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-phenylpropanoyl]amino]propanoic acid
SMILESCC1(C)OCC(COC(=O)C(Cc2ccc(-c3ccccc3)cc2)N[C@@H](Cc2ccccc2)C(=O)NCCC(=O)O)O1
InChIInChI=1S/C33H38N2O7/c1-33(2)41-22-27(42-33)21-40-32(39)29(20-24-13-15-26(16-14-24)25-11-7-4-8-12-25)35-28(19-23-9-5-3-6-10-23)31(38)34-18-17-30(36)37/h3-16,27-29,35H,17-22H2,1-2H3,(H,34,38)(H,36,37)/t27?,28-,29?/m0/s1
InChIKeyZZLGHTHUKVHRHJ-VJPAEBCTSA-N
MW574.67 g/mol
LogP3.75
Rot. Bonds14

About 3-[[(2S)-2-[[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-phenylpropanoyl]amino]propanoic acid

3-[[(2S)-2-[[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-phenylpropanoyl]amino]propanoic acid (PubChem CID 18604342) has the molecular formula C33H38N2O7 and a molecular weight of 574.67 g/mol. Its IUPAC name is 3-[[(2S)-2-[[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-phenylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-[[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-phenylpropanoyl]amino]propanoic acid
PubChem CID18604342
Molecular FormulaC33H38N2O7
Molecular Weight574.67 g/mol
Exact Mass574.27
IUPAC Name3-[[(2S)-2-[[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-phenylpropanoyl]amino]propanoic acid
SMILESCC1(C)OCC(COC(=O)C(Cc2ccc(-c3ccccc3)cc2)N[C@@H](Cc2ccccc2)C(=O)NCCC(=O)O)O1
InChIInChI=1S/C33H38N2O7/c1-33(2)41-22-27(42-33)21-40-32(39)29(20-24-13-15-26(16-14-24)25-11-7-4-8-12-25)35-28(19-23-9-5-3-6-10-23)31(38)34-18-17-30(36)37/h3-16,27-29,35H,17-22H2,1-2H3,(H,34,38)(H,36,37)/t27?,28-,29?/m0/s1
InChIKeyZZLGHTHUKVHRHJ-VJPAEBCTSA-N
XLogP3.75
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.67
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[[(2S)-2-[[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-phenylpropanoyl]amino]propanoic 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-[[(2S)-2-[[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 66701928
3-[[(2S)-2-(N-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-oxo-3-(4-phenylphenyl)propan-2-yl]anilino)propanoyl]amino]propanoic acid
CID 54523844
3-[[3-(4-phenylphenyl)-2-[[phenyl(phosphono)methyl]amino]propanoyl]amino]propanoic acid
CID 19094339
bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] benzene-1,2-dicarboxylate
CID 165344136
2,2-dimethyl-4-[2-(4-phenylphenyl)ethyl]-1,3-dioxolane
CID 177308908
4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethylamino]-3-oxo-6-phenylhexanoic acid
CID 70436183
(4R)-2,2-dimethyl-4-[2-(4-phenylphenyl)propan-2-yloxymethyl]-1,3-dioxolane
CID 164671822
3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]propanoic acid
CID 165447312
3-[[(2S)-3-(4-phenylphenyl)-2-(phosphonomethylarsanyl)propanoyl]amino]propanoic acid
CID 173256295
3-[[(2S)-2-[[methoxy(2-phenylethyl)phosphoryl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 54260175
(3R)-3-[[(2S)-2-[[1-oxo-1-(2-phenoxyethoxy)-3-phenylpropan-2-yl]amino]-3-(4-phenylphenyl)propanoyl]amino]butanoic acid
CID 18604372
methyl 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-phenylpentanoate
CID 10892135

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-[[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-phenylpropanoyl]amino]propanoic acid?
The IUPAC name of 3-[[(2S)-2-[[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-phenylpropanoyl]amino]propanoic acid (CID 18604342) is 3-[[(2S)-2-[[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-phenylpropanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(2S)-2-[[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-phenylpropanoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(2S)-2-[[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-phenylpropanoyl]amino]propanoic acid is CC1(C)OCC(COC(=O)C(Cc2ccc(-c3ccccc3)cc2)N[C@@H](Cc2ccccc2)C(=O)NCCC(=O)O)O1.
What is the InChIKey of 3-[[(2S)-2-[[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-phenylpropanoyl]amino]propanoic acid?
The InChIKey is ZZLGHTHUKVHRHJ-VJPAEBCTSA-N. The full InChI is InChI=1S/C33H38N2O7/c1-33(2)41-22-27(42-33)21-40-32(39)29(20-24-13-15-26(16-14-24)25-11-7-4-8-12-25)35-28(19-23-9-5-3-6-10-23)31(38)34-18-17-30(36)37/h3-16,27-29,35H,17-22H2,1-2H3,(H,34,38)(H,36,37)/t27?,28-,29?/m0/s1.
What are the key properties of 3-[[(2S)-2-[[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-phenylpropanoyl]amino]propanoic acid?
3-[[(2S)-2-[[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-phenylpropanoyl]amino]propanoic acid has a molecular weight of 574.67 g/mol, XLogP of 3.75, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-[[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-phenylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 18604342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).