2-[carboxymethyl-[2-[[4-(piperidin-4-ylmethoxy)piperidine-1-carbonyl]amino]ethyl]amino]acetic acid

C18H32N4O6 — CID 67800607

IUPAC2-[carboxymethyl-[2-[[4-(piperidin-4-ylmethoxy)piperidine-1-carbonyl]amino]ethyl]amino]acetic acid
SMILESO=C(O)CN(CCNC(=O)N1CCC(OCC2CCNCC2)CC1)CC(=O)O
InChIInChI=1S/C18H32N4O6/c23-16(24)11-21(12-17(25)26)10-7-20-18(27)22-8-3-15(4-9-22)28-13-14-1-5-19-6-2-14/h14-15,19H,1-13H2,(H,20,27)(H,23,24)(H,25,26)
InChIKeyXRLLKYNCEOFDIC-UHFFFAOYSA-N
MW400.48 g/mol
LogP-0.35
Rot. Bonds10

About 2-[carboxymethyl-[2-[[4-(piperidin-4-ylmethoxy)piperidine-1-carbonyl]amino]ethyl]amino]acetic acid

2-[carboxymethyl-[2-[[4-(piperidin-4-ylmethoxy)piperidine-1-carbonyl]amino]ethyl]amino]acetic acid (PubChem CID 67800607) has the molecular formula C18H32N4O6 and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-[carboxymethyl-[2-[[4-(piperidin-4-ylmethoxy)piperidine-1-carbonyl]amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[2-[[4-(piperidin-4-ylmethoxy)piperidine-1-carbonyl]amino]ethyl]amino]acetic acid
PubChem CID67800607
Molecular FormulaC18H32N4O6
Molecular Weight400.48 g/mol
Exact Mass400.23
IUPAC Name2-[carboxymethyl-[2-[[4-(piperidin-4-ylmethoxy)piperidine-1-carbonyl]amino]ethyl]amino]acetic acid
SMILESO=C(O)CN(CCNC(=O)N1CCC(OCC2CCNCC2)CC1)CC(=O)O
InChIInChI=1S/C18H32N4O6/c23-16(24)11-21(12-17(25)26)10-7-20-18(27)22-8-3-15(4-9-22)28-13-14-1-5-19-6-2-14/h14-15,19H,1-13H2,(H,20,27)(H,23,24)(H,25,26)
InChIKeyXRLLKYNCEOFDIC-UHFFFAOYSA-N
XLogP-0.35
TPSA131.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 5-0.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[2-[[4-(piperidin-4-ylmethoxy)piperidine-1-carbonyl]amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[2-[[4-(piperidin-4-ylmethoxy)piperidine-1-carbonyl]amino]ethyl]amino]acetic acid (CID 67800607) is 2-[carboxymethyl-[2-[[4-(piperidin-4-ylmethoxy)piperidine-1-carbonyl]amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[2-[[4-(piperidin-4-ylmethoxy)piperidine-1-carbonyl]amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[2-[[4-(piperidin-4-ylmethoxy)piperidine-1-carbonyl]amino]ethyl]amino]acetic acid is O=C(O)CN(CCNC(=O)N1CCC(OCC2CCNCC2)CC1)CC(=O)O.
What is the InChIKey of 2-[carboxymethyl-[2-[[4-(piperidin-4-ylmethoxy)piperidine-1-carbonyl]amino]ethyl]amino]acetic acid?
The InChIKey is XRLLKYNCEOFDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O6/c23-16(24)11-21(12-17(25)26)10-7-20-18(27)22-8-3-15(4-9-22)28-13-14-1-5-19-6-2-14/h14-15,19H,1-13H2,(H,20,27)(H,23,24)(H,25,26).
What are the key properties of 2-[carboxymethyl-[2-[[4-(piperidin-4-ylmethoxy)piperidine-1-carbonyl]amino]ethyl]amino]acetic acid?
2-[carboxymethyl-[2-[[4-(piperidin-4-ylmethoxy)piperidine-1-carbonyl]amino]ethyl]amino]acetic acid has a molecular weight of 400.48 g/mol, XLogP of -0.35, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[2-[[4-(piperidin-4-ylmethoxy)piperidine-1-carbonyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 67800607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).