2-[1-[(2S)-3-(4-methoxyphenyl)-2-(4-piperidin-4-ylbutanoylamino)propanoyl]piperidin-4-yl]oxyacetic acid

C26H39N3O6 — CID 54327573

IUPAC2-[1-[(2S)-3-(4-methoxyphenyl)-2-(4-piperidin-4-ylbutanoylamino)propanoyl]piperidin-4-yl]oxyacetic acid
SMILESCOc1ccc(C[C@H](NC(=O)CCCC2CCNCC2)C(=O)N2CCC(OCC(=O)O)CC2)cc1
InChIInChI=1S/C26H39N3O6/c1-34-21-7-5-20(6-8-21)17-23(28-24(30)4-2-3-19-9-13-27-14-10-19)26(33)29-15-11-22(12-16-29)35-18-25(31)32/h5-8,19,22-23,27H,2-4,9-18H2,1H3,(H,28,30)(H,31,32)/t23-/m0/s1
InChIKeySWAZKOWKXOSBLF-QHCPKHFHSA-N
MW489.61 g/mol
LogP1.98
Rot. Bonds12

About 2-[1-[(2S)-3-(4-methoxyphenyl)-2-(4-piperidin-4-ylbutanoylamino)propanoyl]piperidin-4-yl]oxyacetic acid

2-[1-[(2S)-3-(4-methoxyphenyl)-2-(4-piperidin-4-ylbutanoylamino)propanoyl]piperidin-4-yl]oxyacetic acid (PubChem CID 54327573) has the molecular formula C26H39N3O6 and a molecular weight of 489.61 g/mol. Its IUPAC name is 2-[1-[(2S)-3-(4-methoxyphenyl)-2-(4-piperidin-4-ylbutanoylamino)propanoyl]piperidin-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[(2S)-3-(4-methoxyphenyl)-2-(4-piperidin-4-ylbutanoylamino)propanoyl]piperidin-4-yl]oxyacetic acid
PubChem CID54327573
Molecular FormulaC26H39N3O6
Molecular Weight489.61 g/mol
Exact Mass489.28
IUPAC Name2-[1-[(2S)-3-(4-methoxyphenyl)-2-(4-piperidin-4-ylbutanoylamino)propanoyl]piperidin-4-yl]oxyacetic acid
SMILESCOc1ccc(C[C@H](NC(=O)CCCC2CCNCC2)C(=O)N2CCC(OCC(=O)O)CC2)cc1
InChIInChI=1S/C26H39N3O6/c1-34-21-7-5-20(6-8-21)17-23(28-24(30)4-2-3-19-9-13-27-14-10-19)26(33)29-15-11-22(12-16-29)35-18-25(31)32/h5-8,19,22-23,27H,2-4,9-18H2,1H3,(H,28,30)(H,31,32)/t23-/m0/s1
InChIKeySWAZKOWKXOSBLF-QHCPKHFHSA-N
XLogP1.98
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[1-[(2S)-3-(4-methoxyphenyl)-2-(4-piperidin-4-ylbutanoylamino)propanoyl]piperidin-4-yl]oxyacetic acid with MolForge

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Related Compounds

3-[1-[(2S)-3-(4-methoxyphenyl)-2-[(2-piperidin-4-yloxyacetyl)amino]propanoyl]piperidin-4-yl]propanoic acid
CID 54409774
2-[1-[2-(4-piperidin-4-ylbutanoylamino)acetyl]piperidin-4-yl]oxyacetic acid
CID 139686553
2-[1-[(2S)-2-[[2-(6-amino-2-pyridinyl)acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]oxyacetic acid
CID 70190055
2-[1-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]piperidin-4-yl]oxyacetic acid
CID 67715659
2-[1-[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]piperidin-4-yl]oxyacetic acid
CID 67715334
(2-piperidin-4-yloxyacetyl) 2-[(4-carbamimidoylbenzoyl)amino]-3-(4-methoxyphenyl)propanoate
CID 18925439
6-amino-N-[1-(4-methylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]hexanamide
CID 3951610
2-[1-[(2S)-3-(4-hydroxyphenyl)-2-[[4-(N'-propylcarbamimidoyl)benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid
CID 70048029
2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]piperidin-4-yl]oxyacetic acid
CID 54514543
6-(4-methoxyphenyl)-N-piperidin-4-ylhexanamide
CID 119387370
N-[(1S)-1-(4-methoxyphenyl)ethyl]-2-piperidin-4-yloxyacetamide
CID 81368842
3-(4-methoxyphenyl)-N-(2-piperidin-4-ylethyl)propanamide
CID 60902718

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2S)-3-(4-methoxyphenyl)-2-(4-piperidin-4-ylbutanoylamino)propanoyl]piperidin-4-yl]oxyacetic acid?
The IUPAC name of 2-[1-[(2S)-3-(4-methoxyphenyl)-2-(4-piperidin-4-ylbutanoylamino)propanoyl]piperidin-4-yl]oxyacetic acid (CID 54327573) is 2-[1-[(2S)-3-(4-methoxyphenyl)-2-(4-piperidin-4-ylbutanoylamino)propanoyl]piperidin-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[(2S)-3-(4-methoxyphenyl)-2-(4-piperidin-4-ylbutanoylamino)propanoyl]piperidin-4-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[(2S)-3-(4-methoxyphenyl)-2-(4-piperidin-4-ylbutanoylamino)propanoyl]piperidin-4-yl]oxyacetic acid is COc1ccc(C[C@H](NC(=O)CCCC2CCNCC2)C(=O)N2CCC(OCC(=O)O)CC2)cc1.
What is the InChIKey of 2-[1-[(2S)-3-(4-methoxyphenyl)-2-(4-piperidin-4-ylbutanoylamino)propanoyl]piperidin-4-yl]oxyacetic acid?
The InChIKey is SWAZKOWKXOSBLF-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H39N3O6/c1-34-21-7-5-20(6-8-21)17-23(28-24(30)4-2-3-19-9-13-27-14-10-19)26(33)29-15-11-22(12-16-29)35-18-25(31)32/h5-8,19,22-23,27H,2-4,9-18H2,1H3,(H,28,30)(H,31,32)/t23-/m0/s1.
What are the key properties of 2-[1-[(2S)-3-(4-methoxyphenyl)-2-(4-piperidin-4-ylbutanoylamino)propanoyl]piperidin-4-yl]oxyacetic acid?
2-[1-[(2S)-3-(4-methoxyphenyl)-2-(4-piperidin-4-ylbutanoylamino)propanoyl]piperidin-4-yl]oxyacetic acid has a molecular weight of 489.61 g/mol, XLogP of 1.98, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2S)-3-(4-methoxyphenyl)-2-(4-piperidin-4-ylbutanoylamino)propanoyl]piperidin-4-yl]oxyacetic acid is sourced from PubChem (CID 54327573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).