2-[carboxymethyl-[(1R,2R)-2-(2,6-dioxomorpholin-4-yl)cyclohexyl]amino]acetic acid

C14H20N2O7 — CID 54128494

IUPAC2-[carboxymethyl-[(1R,2R)-2-(2,6-dioxomorpholin-4-yl)cyclohexyl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)[C@@H]1CCCC[C@H]1N1CC(=O)OC(=O)C1
InChIInChI=1S/C14H20N2O7/c17-11(18)5-15(6-12(19)20)9-3-1-2-4-10(9)16-7-13(21)23-14(22)8-16/h9-10H,1-8H2,(H,17,18)(H,19,20)/t9-,10-/m1/s1
InChIKeyNSQGXKOADTYGJA-NXEZZACHSA-N
MW328.32 g/mol
LogP-0.85
Rot. Bonds6

About 2-[carboxymethyl-[(1R,2R)-2-(2,6-dioxomorpholin-4-yl)cyclohexyl]amino]acetic acid

2-[carboxymethyl-[(1R,2R)-2-(2,6-dioxomorpholin-4-yl)cyclohexyl]amino]acetic acid (PubChem CID 54128494) has the molecular formula C14H20N2O7 and a molecular weight of 328.32 g/mol. Its IUPAC name is 2-[carboxymethyl-[(1R,2R)-2-(2,6-dioxomorpholin-4-yl)cyclohexyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[(1R,2R)-2-(2,6-dioxomorpholin-4-yl)cyclohexyl]amino]acetic acid
PubChem CID54128494
Molecular FormulaC14H20N2O7
Molecular Weight328.32 g/mol
Exact Mass328.13
IUPAC Name2-[carboxymethyl-[(1R,2R)-2-(2,6-dioxomorpholin-4-yl)cyclohexyl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)[C@@H]1CCCC[C@H]1N1CC(=O)OC(=O)C1
InChIInChI=1S/C14H20N2O7/c17-11(18)5-15(6-12(19)20)9-3-1-2-4-10(9)16-7-13(21)23-14(22)8-16/h9-10H,1-8H2,(H,17,18)(H,19,20)/t9-,10-/m1/s1
InChIKeyNSQGXKOADTYGJA-NXEZZACHSA-N
XLogP-0.85
TPSA124.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 5-0.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[(1R,2R)-2-(2,6-dioxomorpholin-4-yl)cyclohexyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[(1R,2R)-2-(2,6-dioxomorpholin-4-yl)cyclohexyl]amino]acetic acid (CID 54128494) is 2-[carboxymethyl-[(1R,2R)-2-(2,6-dioxomorpholin-4-yl)cyclohexyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[(1R,2R)-2-(2,6-dioxomorpholin-4-yl)cyclohexyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[(1R,2R)-2-(2,6-dioxomorpholin-4-yl)cyclohexyl]amino]acetic acid is O=C(O)CN(CC(=O)O)[C@@H]1CCCC[C@H]1N1CC(=O)OC(=O)C1.
What is the InChIKey of 2-[carboxymethyl-[(1R,2R)-2-(2,6-dioxomorpholin-4-yl)cyclohexyl]amino]acetic acid?
The InChIKey is NSQGXKOADTYGJA-NXEZZACHSA-N. The full InChI is InChI=1S/C14H20N2O7/c17-11(18)5-15(6-12(19)20)9-3-1-2-4-10(9)16-7-13(21)23-14(22)8-16/h9-10H,1-8H2,(H,17,18)(H,19,20)/t9-,10-/m1/s1.
What are the key properties of 2-[carboxymethyl-[(1R,2R)-2-(2,6-dioxomorpholin-4-yl)cyclohexyl]amino]acetic acid?
2-[carboxymethyl-[(1R,2R)-2-(2,6-dioxomorpholin-4-yl)cyclohexyl]amino]acetic acid has a molecular weight of 328.32 g/mol, XLogP of -0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[(1R,2R)-2-(2,6-dioxomorpholin-4-yl)cyclohexyl]amino]acetic acid is sourced from PubChem (CID 54128494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).