2-[2-(carboxymethoxy)-4-[[(2-piperidin-4-ylacetyl)amino]carbamoyl]phenoxy]acetic acid

C18H23N3O8 — CID 19610524

IUPAC2-[2-(carboxymethoxy)-4-[[(2-piperidin-4-ylacetyl)amino]carbamoyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C(=O)NNC(=O)CC2CCNCC2)cc1OCC(=O)O
InChIInChI=1S/C18H23N3O8/c22-15(7-11-3-5-19-6-4-11)20-21-18(27)12-1-2-13(28-9-16(23)24)14(8-12)29-10-17(25)26/h1-2,8,11,19H,3-7,9-10H2,(H,20,22)(H,21,27)(H,23,24)(H,25,26)
InChIKeySXZMAXZKBDNHPY-UHFFFAOYSA-N
MW409.40 g/mol
LogP-0.24
Rot. Bonds9

About 2-[2-(carboxymethoxy)-4-[[(2-piperidin-4-ylacetyl)amino]carbamoyl]phenoxy]acetic acid

2-[2-(carboxymethoxy)-4-[[(2-piperidin-4-ylacetyl)amino]carbamoyl]phenoxy]acetic acid (PubChem CID 19610524) has the molecular formula C18H23N3O8 and a molecular weight of 409.40 g/mol. Its IUPAC name is 2-[2-(carboxymethoxy)-4-[[(2-piperidin-4-ylacetyl)amino]carbamoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(carboxymethoxy)-4-[[(2-piperidin-4-ylacetyl)amino]carbamoyl]phenoxy]acetic acid
PubChem CID19610524
Molecular FormulaC18H23N3O8
Molecular Weight409.40 g/mol
Exact Mass409.15
IUPAC Name2-[2-(carboxymethoxy)-4-[[(2-piperidin-4-ylacetyl)amino]carbamoyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C(=O)NNC(=O)CC2CCNCC2)cc1OCC(=O)O
InChIInChI=1S/C18H23N3O8/c22-15(7-11-3-5-19-6-4-11)20-21-18(27)12-1-2-13(28-9-16(23)24)14(8-12)29-10-17(25)26/h1-2,8,11,19H,3-7,9-10H2,(H,20,22)(H,21,27)(H,23,24)(H,25,26)
InChIKeySXZMAXZKBDNHPY-UHFFFAOYSA-N
XLogP-0.24
TPSA163.29 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 5-0.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(carboxymethoxy)-4-[[(2-piperidin-4-ylacetyl)amino]carbamoyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-(carboxymethoxy)-4-[[(2-piperidin-4-ylacetyl)amino]carbamoyl]phenoxy]acetic acid (CID 19610524) is 2-[2-(carboxymethoxy)-4-[[(2-piperidin-4-ylacetyl)amino]carbamoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-(carboxymethoxy)-4-[[(2-piperidin-4-ylacetyl)amino]carbamoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-(carboxymethoxy)-4-[[(2-piperidin-4-ylacetyl)amino]carbamoyl]phenoxy]acetic acid is O=C(O)COc1ccc(C(=O)NNC(=O)CC2CCNCC2)cc1OCC(=O)O.
What is the InChIKey of 2-[2-(carboxymethoxy)-4-[[(2-piperidin-4-ylacetyl)amino]carbamoyl]phenoxy]acetic acid?
The InChIKey is SXZMAXZKBDNHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O8/c22-15(7-11-3-5-19-6-4-11)20-21-18(27)12-1-2-13(28-9-16(23)24)14(8-12)29-10-17(25)26/h1-2,8,11,19H,3-7,9-10H2,(H,20,22)(H,21,27)(H,23,24)(H,25,26).
What are the key properties of 2-[2-(carboxymethoxy)-4-[[(2-piperidin-4-ylacetyl)amino]carbamoyl]phenoxy]acetic acid?
2-[2-(carboxymethoxy)-4-[[(2-piperidin-4-ylacetyl)amino]carbamoyl]phenoxy]acetic acid has a molecular weight of 409.40 g/mol, XLogP of -0.24, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(carboxymethoxy)-4-[[(2-piperidin-4-ylacetyl)amino]carbamoyl]phenoxy]acetic acid is sourced from PubChem (CID 19610524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).