2-[4-[1-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]piperidin-4-yl]phenyl]acetic acid

C30H32N2O5 — CID 71267155

IUPAC2-[4-[1-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]piperidin-4-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(C2CCN(C(=O)[C@@H](Cc3ccccc3)NC(=O)OCc3ccccc3)CC2)cc1
InChIInChI=1S/C30H32N2O5/c33-28(34)20-23-11-13-25(14-12-23)26-15-17-32(18-16-26)29(35)27(19-22-7-3-1-4-8-22)31-30(36)37-21-24-9-5-2-6-10-24/h1-14,26-27H,15-21H2,(H,31,36)(H,33,34)/t27-/m1/s1
InChIKeyZXJXFWZZHNGUIY-HHHXNRCGSA-N
MW500.60 g/mol
LogP4.56
Rot. Bonds9

About 2-[4-[1-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]piperidin-4-yl]phenyl]acetic acid

2-[4-[1-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]piperidin-4-yl]phenyl]acetic acid (PubChem CID 71267155) has the molecular formula C30H32N2O5 and a molecular weight of 500.60 g/mol. Its IUPAC name is 2-[4-[1-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]piperidin-4-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]piperidin-4-yl]phenyl]acetic acid
PubChem CID71267155
Molecular FormulaC30H32N2O5
Molecular Weight500.60 g/mol
Exact Mass500.23
IUPAC Name2-[4-[1-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]piperidin-4-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(C2CCN(C(=O)[C@@H](Cc3ccccc3)NC(=O)OCc3ccccc3)CC2)cc1
InChIInChI=1S/C30H32N2O5/c33-28(34)20-23-11-13-25(14-12-23)26-15-17-32(18-16-26)29(35)27(19-22-7-3-1-4-8-22)31-30(36)37-21-24-9-5-2-6-10-24/h1-14,26-27H,15-21H2,(H,31,36)(H,33,34)/t27-/m1/s1
InChIKeyZXJXFWZZHNGUIY-HHHXNRCGSA-N
XLogP4.56
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]piperidin-4-yl]oxyacetic acid
CID 67715659
benzyl N-[1-(4-carbonochloridoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 20716036
benzyl N-[1-oxo-3-phenyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-2-yl]carbamate
CID 67385153
benzyl N-[(2S)-1-[3-(hydroxymethyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 71889018
benzyl N-[(2S)-1-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 97082585
4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoic acid
CID 156690866
benzyl N-[1-[4-(diethylcarbamoyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 46432147
methyl 2-[4-[1-[2-(phenylmethoxycarbonylamino)acetyl]piperidin-4-yl]phenyl]acetate
CID 71266022
(3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-piperidin-1-ylbutanoic acid
CID 70003305
N-[1-oxo-3-phenyl-1-(4-phenylpiperidin-1-yl)propan-2-yl]furan-2-carboxamide
CID 55550533
tert-butyl 2-[1-[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]piperidin-4-yl]oxyacetate
CID 54546036
benzyl N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 74307056

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]piperidin-4-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[1-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]piperidin-4-yl]phenyl]acetic acid (CID 71267155) is 2-[4-[1-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]piperidin-4-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[1-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]piperidin-4-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[1-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]piperidin-4-yl]phenyl]acetic acid is O=C(O)Cc1ccc(C2CCN(C(=O)[C@@H](Cc3ccccc3)NC(=O)OCc3ccccc3)CC2)cc1.
What is the InChIKey of 2-[4-[1-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]piperidin-4-yl]phenyl]acetic acid?
The InChIKey is ZXJXFWZZHNGUIY-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H32N2O5/c33-28(34)20-23-11-13-25(14-12-23)26-15-17-32(18-16-26)29(35)27(19-22-7-3-1-4-8-22)31-30(36)37-21-24-9-5-2-6-10-24/h1-14,26-27H,15-21H2,(H,31,36)(H,33,34)/t27-/m1/s1.
What are the key properties of 2-[4-[1-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]piperidin-4-yl]phenyl]acetic acid?
2-[4-[1-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]piperidin-4-yl]phenyl]acetic acid has a molecular weight of 500.60 g/mol, XLogP of 4.56, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]piperidin-4-yl]phenyl]acetic acid is sourced from PubChem (CID 71267155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).