(2S)-2-amino-3-[4-[2-(4-phenylphenyl)butylcarbamoyl]phenyl]propanoic acid

C26H28N2O3 — CID 121454841

IUPAC(2S)-2-amino-3-[4-[2-(4-phenylphenyl)butylcarbamoyl]phenyl]propanoic acid
SMILESCCC(CNC(=O)c1ccc(C[C@H](N)C(=O)O)cc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H28N2O3/c1-2-19(21-12-14-22(15-13-21)20-6-4-3-5-7-20)17-28-25(29)23-10-8-18(9-11-23)16-24(27)26(30)31/h3-15,19,24H,2,16-17,27H2,1H3,(H,28,29)(H,30,31)/t19?,24-/m0/s1
InChIKeyIVUXJJLQQYWWPX-WIIYFNMSSA-N
MW416.52 g/mol
LogP4.23
Rot. Bonds9

About (2S)-2-amino-3-[4-[2-(4-phenylphenyl)butylcarbamoyl]phenyl]propanoic acid

(2S)-2-amino-3-[4-[2-(4-phenylphenyl)butylcarbamoyl]phenyl]propanoic acid (PubChem CID 121454841) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[2-(4-phenylphenyl)butylcarbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[2-(4-phenylphenyl)butylcarbamoyl]phenyl]propanoic acid
PubChem CID121454841
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Name(2S)-2-amino-3-[4-[2-(4-phenylphenyl)butylcarbamoyl]phenyl]propanoic acid
SMILESCCC(CNC(=O)c1ccc(C[C@H](N)C(=O)O)cc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H28N2O3/c1-2-19(21-12-14-22(15-13-21)20-6-4-3-5-7-20)17-28-25(29)23-10-8-18(9-11-23)16-24(27)26(30)31/h3-15,19,24H,2,16-17,27H2,1H3,(H,28,29)(H,30,31)/t19?,24-/m0/s1
InChIKeyIVUXJJLQQYWWPX-WIIYFNMSSA-N
XLogP4.23
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(aminomethyl)-N-(2-phenylbutyl)benzamide;hydrochloride
CID 119271718
(2S)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-(4-methylphenyl)phenyl]butyl]carbamoyl]phenyl]propanoic acid
CID 121454766
4-methyl-N-(2-phenylbutyl)benzamide
CID 52988708
4-(acetamidomethyl)-N-[(2S)-2-phenylbutyl]benzamide
CID 35625599
(2S)-2-amino-3-[4-[(4-phenylbenzoyl)amino]phenyl]propanoic acid
CID 58987459
(2R)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-(3-propan-2-ylphenyl)phenyl]butyl]carbamoyl]phenyl]propanoic acid
CID 121454938
(2S)-2-amino-3-[4-(4-phenylphenyl)phenyl]propanoic acid;hydrochloride
CID 70131876
4-(methylsulfonylmethyl)-N-(2-phenylbutyl)benzamide
CID 51190386
2-amino-3-[4-[[(2R)-2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutyl]carbamoyl]phenyl]propanoic acid
CID 121454741
(3R)-3-amino-4-(4-phenylphenyl)butan-2-one
CID 159098025
(2S)-2-amino-3-phenylpropanoic acid;1,1'-biphenyl
CID 67133421
(2R)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-[4-(oxetan-3-yl)phenyl]phenyl]butyl]carbamoyl]phenyl]propanoic acid
CID 121454710

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[2-(4-phenylphenyl)butylcarbamoyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[2-(4-phenylphenyl)butylcarbamoyl]phenyl]propanoic acid (CID 121454841) is (2S)-2-amino-3-[4-[2-(4-phenylphenyl)butylcarbamoyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[2-(4-phenylphenyl)butylcarbamoyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[2-(4-phenylphenyl)butylcarbamoyl]phenyl]propanoic acid is CCC(CNC(=O)c1ccc(C[C@H](N)C(=O)O)cc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (2S)-2-amino-3-[4-[2-(4-phenylphenyl)butylcarbamoyl]phenyl]propanoic acid?
The InChIKey is IVUXJJLQQYWWPX-WIIYFNMSSA-N. The full InChI is InChI=1S/C26H28N2O3/c1-2-19(21-12-14-22(15-13-21)20-6-4-3-5-7-20)17-28-25(29)23-10-8-18(9-11-23)16-24(27)26(30)31/h3-15,19,24H,2,16-17,27H2,1H3,(H,28,29)(H,30,31)/t19?,24-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[2-(4-phenylphenyl)butylcarbamoyl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[2-(4-phenylphenyl)butylcarbamoyl]phenyl]propanoic acid has a molecular weight of 416.52 g/mol, XLogP of 4.23, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[2-(4-phenylphenyl)butylcarbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 121454841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).