3-[1-[(2S)-3-(4-methoxyphenyl)-2-[(2-piperidin-4-yloxyacetyl)amino]propanoyl]piperidin-4-yl]propanoic acid

C25H37N3O6 — CID 54409774

IUPAC3-[1-[(2S)-3-(4-methoxyphenyl)-2-[(2-piperidin-4-yloxyacetyl)amino]propanoyl]piperidin-4-yl]propanoic acid
SMILESCOc1ccc(C[C@H](NC(=O)COC2CCNCC2)C(=O)N2CCC(CCC(=O)O)CC2)cc1
InChIInChI=1S/C25H37N3O6/c1-33-20-5-2-19(3-6-20)16-22(27-23(29)17-34-21-8-12-26-13-9-21)25(32)28-14-10-18(11-15-28)4-7-24(30)31/h2-3,5-6,18,21-22,26H,4,7-17H2,1H3,(H,27,29)(H,30,31)/t22-/m0/s1
InChIKeyVTHCJRYRXCDGJL-QFIPXVFZSA-N
MW475.59 g/mol
LogP1.59
Rot. Bonds11

About 3-[1-[(2S)-3-(4-methoxyphenyl)-2-[(2-piperidin-4-yloxyacetyl)amino]propanoyl]piperidin-4-yl]propanoic acid

3-[1-[(2S)-3-(4-methoxyphenyl)-2-[(2-piperidin-4-yloxyacetyl)amino]propanoyl]piperidin-4-yl]propanoic acid (PubChem CID 54409774) has the molecular formula C25H37N3O6 and a molecular weight of 475.59 g/mol. Its IUPAC name is 3-[1-[(2S)-3-(4-methoxyphenyl)-2-[(2-piperidin-4-yloxyacetyl)amino]propanoyl]piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(2S)-3-(4-methoxyphenyl)-2-[(2-piperidin-4-yloxyacetyl)amino]propanoyl]piperidin-4-yl]propanoic acid
PubChem CID54409774
Molecular FormulaC25H37N3O6
Molecular Weight475.59 g/mol
Exact Mass475.27
IUPAC Name3-[1-[(2S)-3-(4-methoxyphenyl)-2-[(2-piperidin-4-yloxyacetyl)amino]propanoyl]piperidin-4-yl]propanoic acid
SMILESCOc1ccc(C[C@H](NC(=O)COC2CCNCC2)C(=O)N2CCC(CCC(=O)O)CC2)cc1
InChIInChI=1S/C25H37N3O6/c1-33-20-5-2-19(3-6-20)16-22(27-23(29)17-34-21-8-12-26-13-9-21)25(32)28-14-10-18(11-15-28)4-7-24(30)31/h2-3,5-6,18,21-22,26H,4,7-17H2,1H3,(H,27,29)(H,30,31)/t22-/m0/s1
InChIKeyVTHCJRYRXCDGJL-QFIPXVFZSA-N
XLogP1.59
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[(2S)-3-(4-methoxyphenyl)-2-(4-piperidin-4-ylbutanoylamino)propanoyl]piperidin-4-yl]oxyacetic acid
CID 54327573
N-[(1S)-1-(4-methoxyphenyl)ethyl]-2-piperidin-4-yloxyacetamide
CID 81368842
(2-piperidin-4-yloxyacetyl) 2-[(4-carbamimidoylbenzoyl)amino]-3-(4-methoxyphenyl)propanoate
CID 18925439
3-[(3S)-1-[(2S)-3-(4-methoxyphenyl)-2-methylpropanoyl]piperidin-3-yl]propanoic acid
CID 124686743
5-methoxy-5-oxo-2-[(2-piperidin-4-yloxyacetyl)amino]pentanoic acid
CID 82781715
2-[1-[(2S)-2-[[2-(6-amino-2-pyridinyl)acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]oxyacetic acid
CID 70190055
N-[1-(3-methoxyphenyl)ethyl]-2-piperidin-4-yloxyacetamide
CID 63876727
(2S)-4-[[4-(aminomethyl)benzoyl]amino]-5-(4-methoxyphenyl)-3-oxo-2-piperidin-4-yloxypentanoic acid
CID 67570229
2-[1-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]piperidin-4-yl]oxyacetic acid
CID 67715659
4-methoxy-N-(1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl)benzamide
CID 5021960
3-[1-(2-methoxypropanoyl)piperidin-4-yl]propanoic acid
CID 112568653
1-[2-(1H-imidazol-5-yl)ethyl]-3-[3-(4-methoxyphenyl)-1-oxo-1-(4-phenylpiperidin-1-yl)propan-2-yl]urea
CID 46195446

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2S)-3-(4-methoxyphenyl)-2-[(2-piperidin-4-yloxyacetyl)amino]propanoyl]piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-[(2S)-3-(4-methoxyphenyl)-2-[(2-piperidin-4-yloxyacetyl)amino]propanoyl]piperidin-4-yl]propanoic acid (CID 54409774) is 3-[1-[(2S)-3-(4-methoxyphenyl)-2-[(2-piperidin-4-yloxyacetyl)amino]propanoyl]piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(2S)-3-(4-methoxyphenyl)-2-[(2-piperidin-4-yloxyacetyl)amino]propanoyl]piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[(2S)-3-(4-methoxyphenyl)-2-[(2-piperidin-4-yloxyacetyl)amino]propanoyl]piperidin-4-yl]propanoic acid is COc1ccc(C[C@H](NC(=O)COC2CCNCC2)C(=O)N2CCC(CCC(=O)O)CC2)cc1.
What is the InChIKey of 3-[1-[(2S)-3-(4-methoxyphenyl)-2-[(2-piperidin-4-yloxyacetyl)amino]propanoyl]piperidin-4-yl]propanoic acid?
The InChIKey is VTHCJRYRXCDGJL-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H37N3O6/c1-33-20-5-2-19(3-6-20)16-22(27-23(29)17-34-21-8-12-26-13-9-21)25(32)28-14-10-18(11-15-28)4-7-24(30)31/h2-3,5-6,18,21-22,26H,4,7-17H2,1H3,(H,27,29)(H,30,31)/t22-/m0/s1.
What are the key properties of 3-[1-[(2S)-3-(4-methoxyphenyl)-2-[(2-piperidin-4-yloxyacetyl)amino]propanoyl]piperidin-4-yl]propanoic acid?
3-[1-[(2S)-3-(4-methoxyphenyl)-2-[(2-piperidin-4-yloxyacetyl)amino]propanoyl]piperidin-4-yl]propanoic acid has a molecular weight of 475.59 g/mol, XLogP of 1.59, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2S)-3-(4-methoxyphenyl)-2-[(2-piperidin-4-yloxyacetyl)amino]propanoyl]piperidin-4-yl]propanoic acid is sourced from PubChem (CID 54409774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).