2-[2-[formyloxymethyl-[[3-hydroxy-5-(hydroxymethyl)-2-methylpiperidin-4-yl]methyl]amino]ethyl-[[3-hydroxy-5-(hydroxymethyl)-2-methylpiperidin-4-yl]methyl]amino]acetic acid

C22H42N4O8 — CID 140573998

IUPAC2-[2-[formyloxymethyl-[[3-hydroxy-5-(hydroxymethyl)-2-methylpiperidin-4-yl]methyl]amino]ethyl-[[3-hydroxy-5-(hydroxymethyl)-2-methylpiperidin-4-yl]methyl]amino]acetic acid
SMILESCC1NCC(CO)C(CN(CCN(CC(=O)O)CC2C(CO)CNC(C)C2O)COC=O)C1O
InChIInChI=1S/C22H42N4O8/c1-14-21(32)18(16(10-27)5-23-14)7-25(9-20(30)31)3-4-26(12-34-13-29)8-19-17(11-28)6-24-15(2)22(19)33/h13-19,21-24,27-28,32-33H,3-12H2,1-2H3,(H,30,31)
InChIKeyHCEJEKKAAPPTDQ-UHFFFAOYSA-N
MW490.60 g/mol
LogP-3.04
Rot. Bonds14

About 2-[2-[formyloxymethyl-[[3-hydroxy-5-(hydroxymethyl)-2-methylpiperidin-4-yl]methyl]amino]ethyl-[[3-hydroxy-5-(hydroxymethyl)-2-methylpiperidin-4-yl]methyl]amino]acetic acid

2-[2-[formyloxymethyl-[[3-hydroxy-5-(hydroxymethyl)-2-methylpiperidin-4-yl]methyl]amino]ethyl-[[3-hydroxy-5-(hydroxymethyl)-2-methylpiperidin-4-yl]methyl]amino]acetic acid (PubChem CID 140573998) has the molecular formula C22H42N4O8 and a molecular weight of 490.60 g/mol. Its IUPAC name is 2-[2-[formyloxymethyl-[[3-hydroxy-5-(hydroxymethyl)-2-methylpiperidin-4-yl]methyl]amino]ethyl-[[3-hydroxy-5-(hydroxymethyl)-2-methylpiperidin-4-yl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[formyloxymethyl-[[3-hydroxy-5-(hydroxymethyl)-2-methylpiperidin-4-yl]methyl]amino]ethyl-[[3-hydroxy-5-(hydroxymethyl)-2-methylpiperidin-4-yl]methyl]amino]acetic acid
PubChem CID140573998
Molecular FormulaC22H42N4O8
Molecular Weight490.60 g/mol
Exact Mass490.30
IUPAC Name2-[2-[formyloxymethyl-[[3-hydroxy-5-(hydroxymethyl)-2-methylpiperidin-4-yl]methyl]amino]ethyl-[[3-hydroxy-5-(hydroxymethyl)-2-methylpiperidin-4-yl]methyl]amino]acetic acid
SMILESCC1NCC(CO)C(CN(CCN(CC(=O)O)CC2C(CO)CNC(C)C2O)COC=O)C1O
InChIInChI=1S/C22H42N4O8/c1-14-21(32)18(16(10-27)5-23-14)7-25(9-20(30)31)3-4-26(12-34-13-29)8-19-17(11-28)6-24-15(2)22(19)33/h13-19,21-24,27-28,32-33H,3-12H2,1-2H3,(H,30,31)
InChIKeyHCEJEKKAAPPTDQ-UHFFFAOYSA-N
XLogP-3.04
TPSA175.06 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500490.60
LogP ≤ 5-3.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[formyloxymethyl-[[3-hydroxy-5-(hydroxymethyl)-2-methylpiperidin-4-yl]methyl]amino]ethyl-[[3-hydroxy-5-(hydroxymethyl)-2-methylpiperidin-4-yl]methyl]amino]acetic acid?
The IUPAC name of 2-[2-[formyloxymethyl-[[3-hydroxy-5-(hydroxymethyl)-2-methylpiperidin-4-yl]methyl]amino]ethyl-[[3-hydroxy-5-(hydroxymethyl)-2-methylpiperidin-4-yl]methyl]amino]acetic acid (CID 140573998) is 2-[2-[formyloxymethyl-[[3-hydroxy-5-(hydroxymethyl)-2-methylpiperidin-4-yl]methyl]amino]ethyl-[[3-hydroxy-5-(hydroxymethyl)-2-methylpiperidin-4-yl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[formyloxymethyl-[[3-hydroxy-5-(hydroxymethyl)-2-methylpiperidin-4-yl]methyl]amino]ethyl-[[3-hydroxy-5-(hydroxymethyl)-2-methylpiperidin-4-yl]methyl]amino]acetic acid?
The canonical SMILES for 2-[2-[formyloxymethyl-[[3-hydroxy-5-(hydroxymethyl)-2-methylpiperidin-4-yl]methyl]amino]ethyl-[[3-hydroxy-5-(hydroxymethyl)-2-methylpiperidin-4-yl]methyl]amino]acetic acid is CC1NCC(CO)C(CN(CCN(CC(=O)O)CC2C(CO)CNC(C)C2O)COC=O)C1O.
What is the InChIKey of 2-[2-[formyloxymethyl-[[3-hydroxy-5-(hydroxymethyl)-2-methylpiperidin-4-yl]methyl]amino]ethyl-[[3-hydroxy-5-(hydroxymethyl)-2-methylpiperidin-4-yl]methyl]amino]acetic acid?
The InChIKey is HCEJEKKAAPPTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N4O8/c1-14-21(32)18(16(10-27)5-23-14)7-25(9-20(30)31)3-4-26(12-34-13-29)8-19-17(11-28)6-24-15(2)22(19)33/h13-19,21-24,27-28,32-33H,3-12H2,1-2H3,(H,30,31).
What are the key properties of 2-[2-[formyloxymethyl-[[3-hydroxy-5-(hydroxymethyl)-2-methylpiperidin-4-yl]methyl]amino]ethyl-[[3-hydroxy-5-(hydroxymethyl)-2-methylpiperidin-4-yl]methyl]amino]acetic acid?
2-[2-[formyloxymethyl-[[3-hydroxy-5-(hydroxymethyl)-2-methylpiperidin-4-yl]methyl]amino]ethyl-[[3-hydroxy-5-(hydroxymethyl)-2-methylpiperidin-4-yl]methyl]amino]acetic acid has a molecular weight of 490.60 g/mol, XLogP of -3.04, 14 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[formyloxymethyl-[[3-hydroxy-5-(hydroxymethyl)-2-methylpiperidin-4-yl]methyl]amino]ethyl-[[3-hydroxy-5-(hydroxymethyl)-2-methylpiperidin-4-yl]methyl]amino]acetic acid is sourced from PubChem (CID 140573998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).