(2S)-2-[[2-[1-[3-(4-chlorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid

C32H35ClN2O5 — CID 134355788

IUPAC(2S)-2-[[2-[1-[3-(4-chlorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESO=C(CC1CCN(C(=O)CCc2ccc(Cl)cc2)CC1)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C32H35ClN2O5/c33-27-11-6-23(7-12-27)10-15-31(37)35-18-16-25(17-19-35)21-30(36)34-29(32(38)39)20-24-8-13-28(14-9-24)40-22-26-4-2-1-3-5-26/h1-9,11-14,25,29H,10,15-22H2,(H,34,36)(H,38,39)/t29-/m0/s1
InChIKeyBHSBAWQEMDPICW-LJAQVGFWSA-N
MW563.09 g/mol
LogP5.29
Rot. Bonds12

About (2S)-2-[[2-[1-[3-(4-chlorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid

(2S)-2-[[2-[1-[3-(4-chlorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid (PubChem CID 134355788) has the molecular formula C32H35ClN2O5 and a molecular weight of 563.09 g/mol. Its IUPAC name is (2S)-2-[[2-[1-[3-(4-chlorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[1-[3-(4-chlorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
PubChem CID134355788
Molecular FormulaC32H35ClN2O5
Molecular Weight563.09 g/mol
Exact Mass562.22
IUPAC Name(2S)-2-[[2-[1-[3-(4-chlorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESO=C(CC1CCN(C(=O)CCc2ccc(Cl)cc2)CC1)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C32H35ClN2O5/c33-27-11-6-23(7-12-27)10-15-31(37)35-18-16-25(17-19-35)21-30(36)34-29(32(38)39)20-24-8-13-28(14-9-24)40-22-26-4-2-1-3-5-26/h1-9,11-14,25,29H,10,15-22H2,(H,34,36)(H,38,39)/t29-/m0/s1
InChIKeyBHSBAWQEMDPICW-LJAQVGFWSA-N
XLogP5.29
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.09
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-[1-[3-(4-ethoxyphenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 134349070
(2S)-2-[[2-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 134349045
N-[(2S)-4-cyclopentyl-3-oxo-1-(4-phenylmethoxyphenyl)butan-2-yl]-2-[1-(3-phenylpropanoyl)piperidin-4-yl]acetamide
CID 152963684
2-[[2-[1-[3-(4-ethoxy-3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 175075553
methyl (2S)-2-[[2-[1-[3-(4-cyanophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 134355798
methyl (2S)-2-[[2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 134355648
methyl (2S)-3-(4-phenylmethoxyphenyl)-2-[[2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]acetyl]amino]propanoate
CID 139497359
2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]-N-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide
CID 139497356
methyl 3-(4-phenylmethoxyphenyl)-2-[[2-[1-[3-[3-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]acetyl]amino]propanoate
CID 142307837
(2S)-2-[[2-[1-[3-(4-ethoxyphenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 139490708
3-[4-[(E)-but-2-en-2-yl]phenyl]-2-[[2-[1-[3-(4-ethoxyphenyl)propanoyl]piperidin-4-yl]acetyl]amino]propanoic acid
CID 139497593
benzyl 4-[2-[[(2S)-1-methoxy-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate
CID 134355688

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[1-[3-(4-chlorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[2-[1-[3-(4-chlorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid (CID 134355788) is (2S)-2-[[2-[1-[3-(4-chlorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[2-[1-[3-(4-chlorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[2-[1-[3-(4-chlorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid is O=C(CC1CCN(C(=O)CCc2ccc(Cl)cc2)CC1)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[1-[3-(4-chlorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The InChIKey is BHSBAWQEMDPICW-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H35ClN2O5/c33-27-11-6-23(7-12-27)10-15-31(37)35-18-16-25(17-19-35)21-30(36)34-29(32(38)39)20-24-8-13-28(14-9-24)40-22-26-4-2-1-3-5-26/h1-9,11-14,25,29H,10,15-22H2,(H,34,36)(H,38,39)/t29-/m0/s1.
What are the key properties of (2S)-2-[[2-[1-[3-(4-chlorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
(2S)-2-[[2-[1-[3-(4-chlorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid has a molecular weight of 563.09 g/mol, XLogP of 5.29, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[1-[3-(4-chlorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid is sourced from PubChem (CID 134355788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).