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

C33H38N2O7 — CID 54523844

IUPAC3-[[(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
SMILESC[C@@H](C(=O)NCCC(=O)O)N(c1ccccc1)C(Cc1ccc(-c2ccccc2)cc1)C(=O)OCC1COC(C)(C)O1
InChIInChI=1S/C33H38N2O7/c1-23(31(38)34-19-18-30(36)37)35(27-12-8-5-9-13-27)29(32(39)40-21-28-22-41-33(2,3)42-28)20-24-14-16-26(17-15-24)25-10-6-4-7-11-25/h4-17,23,28-29H,18-22H2,1-3H3,(H,34,38)(H,36,37)/t23-,28?,29?/m0/s1
InChIKeyYRSIYFPWUQJXGQ-SAVAPUMLSA-N
MW574.67 g/mol
LogP4.45
Rot. Bonds13

About 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

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 (PubChem CID 54523844) has the molecular formula C33H38N2O7 and a molecular weight of 574.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[(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
PubChem CID54523844
Molecular FormulaC33H38N2O7
Molecular Weight574.67 g/mol
Exact Mass574.27
IUPAC Name3-[[(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
SMILESC[C@@H](C(=O)NCCC(=O)O)N(c1ccccc1)C(Cc1ccc(-c2ccccc2)cc1)C(=O)OCC1COC(C)(C)O1
InChIInChI=1S/C33H38N2O7/c1-23(31(38)34-19-18-30(36)37)35(27-12-8-5-9-13-27)29(32(39)40-21-28-22-41-33(2,3)42-28)20-24-14-16-26(17-15-24)25-10-6-4-7-11-25/h4-17,23,28-29H,18-22H2,1-3H3,(H,34,38)(H,36,37)/t23-,28?,29?/m0/s1
InChIKeyYRSIYFPWUQJXGQ-SAVAPUMLSA-N
XLogP4.45
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.67
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](C(=O)NCCC(=O)O)N(c1ccccc1)C(Cc1ccc(-c2ccccc2)cc1)C(=O)OCC1COC(C)(C)O1.
What is the InChIKey of 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?
The InChIKey is YRSIYFPWUQJXGQ-SAVAPUMLSA-N. The full InChI is InChI=1S/C33H38N2O7/c1-23(31(38)34-19-18-30(36)37)35(27-12-8-5-9-13-27)29(32(39)40-21-28-22-41-33(2,3)42-28)20-24-14-16-26(17-15-24)25-10-6-4-7-11-25/h4-17,23,28-29H,18-22H2,1-3H3,(H,34,38)(H,36,37)/t23-,28?,29?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 574.67 g/mol, XLogP of 4.45, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54523844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).