(3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-iodophenyl)propanoic acid

C24H24INO2 — CID 135366817

IUPAC(3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-iodophenyl)propanoic acid
SMILESC[C@H](c1ccccc1)N(Cc1ccccc1)[C@@H](CC(=O)O)c1cccc(I)c1
InChIInChI=1S/C24H24INO2/c1-18(20-11-6-3-7-12-20)26(17-19-9-4-2-5-10-19)23(16-24(27)28)21-13-8-14-22(25)15-21/h2-15,18,23H,16-17H2,1H3,(H,27,28)/t18-,23+/m1/s1
InChIKeyLCQMCXXPFZJMSQ-JPYJTQIMSA-N
MW485.37 g/mol
LogP6.07
Rot. Bonds8

About (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-iodophenyl)propanoic acid

(3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-iodophenyl)propanoic acid (PubChem CID 135366817) has the molecular formula C24H24INO2 and a molecular weight of 485.37 g/mol. Its IUPAC name is (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-iodophenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-iodophenyl)propanoic acid
PubChem CID135366817
Molecular FormulaC24H24INO2
Molecular Weight485.37 g/mol
Exact Mass485.09
IUPAC Name(3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-iodophenyl)propanoic acid
SMILESC[C@H](c1ccccc1)N(Cc1ccccc1)[C@@H](CC(=O)O)c1cccc(I)c1
InChIInChI=1S/C24H24INO2/c1-18(20-11-6-3-7-12-20)26(17-19-9-4-2-5-10-19)23(16-24(27)28)21-13-8-14-22(25)15-21/h2-15,18,23H,16-17H2,1H3,(H,27,28)/t18-,23+/m1/s1
InChIKeyLCQMCXXPFZJMSQ-JPYJTQIMSA-N
XLogP6.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.37
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[benzyl(1-phenylethyl)amino]-3-(3-phenoxyphenyl)propanoic acid
CID 135367595
3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[(2,6-dimethylphenyl)methyl]phenyl]propanoic acid
CID 135367578
3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid
CID 135367190
3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 175017184
(3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(2-fluoro-3-iodophenyl)propanoic acid
CID 135366534
3-[benzyl(1-phenylethyl)amino]-3-[3-(2,3-dimethylphenyl)phenyl]propanoic acid
CID 135367317
3-[benzyl(1-phenylethyl)amino]-3-(4-fluoro-3-phenylphenyl)propanoic acid
CID 135366911
3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[[4-(trifluoromethyl)phenyl]methyl]phenyl]propanoic acid
CID 135367514
3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,5-dimethylphenyl)phenyl]propanoic acid
CID 135366625
3-[benzyl(1-phenylethyl)amino]butanoic acid
CID 19790414
3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,5-difluorophenyl)phenyl]propanoic acid
CID 135367268
(3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-imidazol-1-ylphenyl)propanoic acid
CID 135366002

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-iodophenyl)propanoic acid?
The IUPAC name of (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-iodophenyl)propanoic acid (CID 135366817) is (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-iodophenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-iodophenyl)propanoic acid?
The canonical SMILES for (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-iodophenyl)propanoic acid is C[C@H](c1ccccc1)N(Cc1ccccc1)[C@@H](CC(=O)O)c1cccc(I)c1.
What is the InChIKey of (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-iodophenyl)propanoic acid?
The InChIKey is LCQMCXXPFZJMSQ-JPYJTQIMSA-N. The full InChI is InChI=1S/C24H24INO2/c1-18(20-11-6-3-7-12-20)26(17-19-9-4-2-5-10-19)23(16-24(27)28)21-13-8-14-22(25)15-21/h2-15,18,23H,16-17H2,1H3,(H,27,28)/t18-,23+/m1/s1.
What are the key properties of (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-iodophenyl)propanoic acid?
(3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-iodophenyl)propanoic acid has a molecular weight of 485.37 g/mol, XLogP of 6.07, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-iodophenyl)propanoic acid is sourced from PubChem (CID 135366817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).