(2S)-3-phenyl-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]propanoic acid

C25H25NO4 — CID 13391242

IUPAC(2S)-3-phenyl-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]propanoic acid
SMILESCC(C)(OC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H25NO4/c1-25(2,21-15-13-20(14-16-21)19-11-7-4-8-12-19)30-24(29)26-22(23(27)28)17-18-9-5-3-6-10-18/h3-16,22H,17H2,1-2H3,(H,26,29)(H,27,28)/t22-/m0/s1
InChIKeyRBXBZZZLANJMPT-QFIPXVFZSA-N
MW403.48 g/mol
LogP5.01
Rot. Bonds7

About (2S)-3-phenyl-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]propanoic acid

(2S)-3-phenyl-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]propanoic acid (PubChem CID 13391242) has the molecular formula C25H25NO4 and a molecular weight of 403.48 g/mol. Its IUPAC name is (2S)-3-phenyl-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-phenyl-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]propanoic acid
PubChem CID13391242
Molecular FormulaC25H25NO4
Molecular Weight403.48 g/mol
Exact Mass403.18
IUPAC Name(2S)-3-phenyl-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]propanoic acid
SMILESCC(C)(OC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H25NO4/c1-25(2,21-15-13-20(14-16-21)19-11-7-4-8-12-19)30-24(29)26-22(23(27)28)17-18-9-5-3-6-10-18/h3-16,22H,17H2,1-2H3,(H,26,29)(H,27,28)/t22-/m0/s1
InChIKeyRBXBZZZLANJMPT-QFIPXVFZSA-N
XLogP5.01
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.48
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
(2S)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154814740
tert-butyl N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 141164867
1,4-dioxane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 70374272
(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoic acid
CID 14657708
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
(2S)-3-[3-(4-hydroxyphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154815456
(2R)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]-3-(4-phenylphenyl)propanoic acid
CID 167312432
methyl (2S)-2-amino-3-phenylpropanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 131711306

Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-phenyl-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]propanoic acid (CID 13391242) is (2S)-3-phenyl-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-phenyl-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-phenyl-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]propanoic acid is CC(C)(OC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (2S)-3-phenyl-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]propanoic acid?
The InChIKey is RBXBZZZLANJMPT-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H25NO4/c1-25(2,21-15-13-20(14-16-21)19-11-7-4-8-12-19)30-24(29)26-22(23(27)28)17-18-9-5-3-6-10-18/h3-16,22H,17H2,1-2H3,(H,26,29)(H,27,28)/t22-/m0/s1.
What are the key properties of (2S)-3-phenyl-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]propanoic acid?
(2S)-3-phenyl-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]propanoic acid has a molecular weight of 403.48 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]propanoic acid is sourced from PubChem (CID 13391242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).