2-[1-[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]piperidin-4-yl]oxyacetic acid

C20H30N2O5 — CID 67715334

IUPAC2-[1-[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]piperidin-4-yl]oxyacetic acid
SMILESCC(C)(C)Oc1ccc(C[C@H](N)C(=O)N2CCC(OCC(=O)O)CC2)cc1
InChIInChI=1S/C20H30N2O5/c1-20(2,3)27-16-6-4-14(5-7-16)12-17(21)19(25)22-10-8-15(9-11-22)26-13-18(23)24/h4-7,15,17H,8-13,21H2,1-3H3,(H,23,24)/t17-/m0/s1
InChIKeyWCNNYAYYBVHADT-KRWDZBQOSA-N
MW378.47 g/mol
LogP1.83
Rot. Bonds7

About 2-[1-[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]piperidin-4-yl]oxyacetic acid

2-[1-[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]piperidin-4-yl]oxyacetic acid (PubChem CID 67715334) has the molecular formula C20H30N2O5 and a molecular weight of 378.47 g/mol. Its IUPAC name is 2-[1-[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]piperidin-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]piperidin-4-yl]oxyacetic acid
PubChem CID67715334
Molecular FormulaC20H30N2O5
Molecular Weight378.47 g/mol
Exact Mass378.22
IUPAC Name2-[1-[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]piperidin-4-yl]oxyacetic acid
SMILESCC(C)(C)Oc1ccc(C[C@H](N)C(=O)N2CCC(OCC(=O)O)CC2)cc1
InChIInChI=1S/C20H30N2O5/c1-20(2,3)27-16-6-4-14(5-7-16)12-17(21)19(25)22-10-8-15(9-11-22)26-13-18(23)24/h4-7,15,17H,8-13,21H2,1-3H3,(H,23,24)/t17-/m0/s1
InChIKeyWCNNYAYYBVHADT-KRWDZBQOSA-N
XLogP1.83
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]piperidin-4-yl]oxyacetic acid?
The IUPAC name of 2-[1-[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]piperidin-4-yl]oxyacetic acid (CID 67715334) is 2-[1-[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]piperidin-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]piperidin-4-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]piperidin-4-yl]oxyacetic acid is CC(C)(C)Oc1ccc(C[C@H](N)C(=O)N2CCC(OCC(=O)O)CC2)cc1.
What is the InChIKey of 2-[1-[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]piperidin-4-yl]oxyacetic acid?
The InChIKey is WCNNYAYYBVHADT-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H30N2O5/c1-20(2,3)27-16-6-4-14(5-7-16)12-17(21)19(25)22-10-8-15(9-11-22)26-13-18(23)24/h4-7,15,17H,8-13,21H2,1-3H3,(H,23,24)/t17-/m0/s1.
What are the key properties of 2-[1-[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]piperidin-4-yl]oxyacetic acid?
2-[1-[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]piperidin-4-yl]oxyacetic acid has a molecular weight of 378.47 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]piperidin-4-yl]oxyacetic acid is sourced from PubChem (CID 67715334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).