(2R)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]-3-(4-phenylphenyl)propanoic acid

C21H25NO3 — CID 167312432

IUPAC(2R)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]-3-(4-phenylphenyl)propanoic acid
SMILESC=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OC(C)(C)C
InChIInChI=1S/C21H25NO3/c1-15(25-21(2,3)4)22-19(20(23)24)14-16-10-12-18(13-11-16)17-8-6-5-7-9-17/h5-13,19,22H,1,14H2,2-4H3,(H,23,24)/t19-/m1/s1
InChIKeyAIEUVZIYAKMDOO-LJQANCHMSA-N
MW339.44 g/mol
LogP4.23
Rot. Bonds7

About (2R)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]-3-(4-phenylphenyl)propanoic acid

(2R)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]-3-(4-phenylphenyl)propanoic acid (PubChem CID 167312432) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is (2R)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]-3-(4-phenylphenyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]-3-(4-phenylphenyl)propanoic acid
PubChem CID167312432
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name(2R)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]-3-(4-phenylphenyl)propanoic acid
SMILESC=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OC(C)(C)C
InChIInChI=1S/C21H25NO3/c1-15(25-21(2,3)4)22-19(20(23)24)14-16-10-12-18(13-11-16)17-8-6-5-7-9-17/h5-13,19,22H,1,14H2,2-4H3,(H,23,24)/t19-/m1/s1
InChIKeyAIEUVZIYAKMDOO-LJQANCHMSA-N
XLogP4.23
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
(2S)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154814740
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
(2S)-3-phenyl-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]propanoic acid
CID 13391242
tert-butyl N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 141164867
ethane;3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 176967438
sodium (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoate
CID 102146078
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenoxyphenyl)propanoic acid
CID 22867470
potassium;hydride;(4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid
CID 173034274
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
2-(2-methylpropanoylamino)-3-(4-phenylphenyl)propanoic acid
CID 46842238
2-(carbamoylamino)-3-(4-phenylphenyl)propanoic acid
CID 102401839

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]-3-(4-phenylphenyl)propanoic acid?
The IUPAC name of (2R)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]-3-(4-phenylphenyl)propanoic acid (CID 167312432) is (2R)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]-3-(4-phenylphenyl)propanoic acid.
What is the SMILES notation for (2R)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]-3-(4-phenylphenyl)propanoic acid?
The canonical SMILES for (2R)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]-3-(4-phenylphenyl)propanoic acid is C=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OC(C)(C)C.
What is the InChIKey of (2R)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]-3-(4-phenylphenyl)propanoic acid?
The InChIKey is AIEUVZIYAKMDOO-LJQANCHMSA-N. The full InChI is InChI=1S/C21H25NO3/c1-15(25-21(2,3)4)22-19(20(23)24)14-16-10-12-18(13-11-16)17-8-6-5-7-9-17/h5-13,19,22H,1,14H2,2-4H3,(H,23,24)/t19-/m1/s1.
What are the key properties of (2R)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]-3-(4-phenylphenyl)propanoic acid?
(2R)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]-3-(4-phenylphenyl)propanoic acid has a molecular weight of 339.44 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]-3-(4-phenylphenyl)propanoic acid is sourced from PubChem (CID 167312432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).