3-[[4-[[(2R)-1-[4-(4-tert-butylphenyl)phenyl]-3-(2-methylpropoxy)propan-2-yl]amino]benzoyl]amino]propanoic acid

C33H42N2O4 — CID 146224596

IUPAC3-[[4-[[(2R)-1-[4-(4-tert-butylphenyl)phenyl]-3-(2-methylpropoxy)propan-2-yl]amino]benzoyl]amino]propanoic acid
SMILESCC(C)COC[C@@H](Cc1ccc(-c2ccc(C(C)(C)C)cc2)cc1)Nc1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C33H42N2O4/c1-23(2)21-39-22-30(35-29-16-12-27(13-17-29)32(38)34-19-18-31(36)37)20-24-6-8-25(9-7-24)26-10-14-28(15-11-26)33(3,4)5/h6-17,23,30,35H,18-22H2,1-5H3,(H,34,38)(H,36,37)/t30-/m1/s1
InChIKeyNBIOMMJWVRSYGF-SSEXGKCCSA-N
MW530.71 g/mol
LogP6.55
Rot. Bonds13

About 3-[[4-[[(2R)-1-[4-(4-tert-butylphenyl)phenyl]-3-(2-methylpropoxy)propan-2-yl]amino]benzoyl]amino]propanoic acid

3-[[4-[[(2R)-1-[4-(4-tert-butylphenyl)phenyl]-3-(2-methylpropoxy)propan-2-yl]amino]benzoyl]amino]propanoic acid (PubChem CID 146224596) has the molecular formula C33H42N2O4 and a molecular weight of 530.71 g/mol. Its IUPAC name is 3-[[4-[[(2R)-1-[4-(4-tert-butylphenyl)phenyl]-3-(2-methylpropoxy)propan-2-yl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[(2R)-1-[4-(4-tert-butylphenyl)phenyl]-3-(2-methylpropoxy)propan-2-yl]amino]benzoyl]amino]propanoic acid
PubChem CID146224596
Molecular FormulaC33H42N2O4
Molecular Weight530.71 g/mol
Exact Mass530.31
IUPAC Name3-[[4-[[(2R)-1-[4-(4-tert-butylphenyl)phenyl]-3-(2-methylpropoxy)propan-2-yl]amino]benzoyl]amino]propanoic acid
SMILESCC(C)COC[C@@H](Cc1ccc(-c2ccc(C(C)(C)C)cc2)cc1)Nc1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C33H42N2O4/c1-23(2)21-39-22-30(35-29-16-12-27(13-17-29)32(38)34-19-18-31(36)37)20-24-6-8-25(9-7-24)26-10-14-28(15-11-26)33(3,4)5/h6-17,23,30,35H,18-22H2,1-5H3,(H,34,38)(H,36,37)/t30-/m1/s1
InChIKeyNBIOMMJWVRSYGF-SSEXGKCCSA-N
XLogP6.55
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.71
LogP ≤ 56.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[4-[[(2R)-1-[4-(4-tert-butylphenyl)phenyl]-3-(2-methylpropoxy)propan-2-yl]amino]benzoyl]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-[[4-[[1-propoxy-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propan-2-yl]amino]benzoyl]amino]propanoic acid
CID 135263848
3-[[4-[[1-propoxy-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224290
3-[[4-[[(2S)-1-[4-(4-methylphenyl)phenyl]heptan-2-yl]amino]benzoyl]amino]propanoic acid
CID 152823886
3-[[4-[[(2S)-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]heptan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224297
3-[[4-(3-amino-2-methyl-3-oxopropyl)benzoyl]amino]propanoic acid
CID 20742369
3-[[4-[[(2R)-1-[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224686
3-[[4-[[(2S)-1-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224456
3-[[4-[[1-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224462
3-[[4-[[(1S)-1-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-2-methylpropyl]amino]benzoyl]amino]propanoic acid
CID 146224432
3-[[4-[3-(deuterioamino)-2-methyl-3-oxopropyl]benzoyl]amino]propanoic acid
CID 59125594
3-[[4-[2-[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]propyl]benzoyl]amino]propanoic acid
CID 11852647
3-[[4-[1-[4-(1-benzofuran-2-yl)phenyl]hexan-2-ylamino]benzoyl]amino]propanoic acid
CID 146224351

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(2R)-1-[4-(4-tert-butylphenyl)phenyl]-3-(2-methylpropoxy)propan-2-yl]amino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[(2R)-1-[4-(4-tert-butylphenyl)phenyl]-3-(2-methylpropoxy)propan-2-yl]amino]benzoyl]amino]propanoic acid (CID 146224596) is 3-[[4-[[(2R)-1-[4-(4-tert-butylphenyl)phenyl]-3-(2-methylpropoxy)propan-2-yl]amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[(2R)-1-[4-(4-tert-butylphenyl)phenyl]-3-(2-methylpropoxy)propan-2-yl]amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[(2R)-1-[4-(4-tert-butylphenyl)phenyl]-3-(2-methylpropoxy)propan-2-yl]amino]benzoyl]amino]propanoic acid is CC(C)COC[C@@H](Cc1ccc(-c2ccc(C(C)(C)C)cc2)cc1)Nc1ccc(C(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[[4-[[(2R)-1-[4-(4-tert-butylphenyl)phenyl]-3-(2-methylpropoxy)propan-2-yl]amino]benzoyl]amino]propanoic acid?
The InChIKey is NBIOMMJWVRSYGF-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H42N2O4/c1-23(2)21-39-22-30(35-29-16-12-27(13-17-29)32(38)34-19-18-31(36)37)20-24-6-8-25(9-7-24)26-10-14-28(15-11-26)33(3,4)5/h6-17,23,30,35H,18-22H2,1-5H3,(H,34,38)(H,36,37)/t30-/m1/s1.
What are the key properties of 3-[[4-[[(2R)-1-[4-(4-tert-butylphenyl)phenyl]-3-(2-methylpropoxy)propan-2-yl]amino]benzoyl]amino]propanoic acid?
3-[[4-[[(2R)-1-[4-(4-tert-butylphenyl)phenyl]-3-(2-methylpropoxy)propan-2-yl]amino]benzoyl]amino]propanoic acid has a molecular weight of 530.71 g/mol, XLogP of 6.55, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[(2R)-1-[4-(4-tert-butylphenyl)phenyl]-3-(2-methylpropoxy)propan-2-yl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 146224596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).