2-[[1-(aminomethyl)cycloheptanecarbonyl]-(carboxymethyl)amino]acetic acid

C13H22N2O5 — CID 115444111

IUPAC2-[[1-(aminomethyl)cycloheptanecarbonyl]-(carboxymethyl)amino]acetic acid
SMILESNCC1(C(=O)N(CC(=O)O)CC(=O)O)CCCCCC1
InChIInChI=1S/C13H22N2O5/c14-9-13(5-3-1-2-4-6-13)12(20)15(7-10(16)17)8-11(18)19/h1-9,14H2,(H,16,17)(H,18,19)
InChIKeyKXMISRZVLFCBBQ-UHFFFAOYSA-N
MW286.33 g/mol
LogP0.28
Rot. Bonds6

About 2-[[1-(aminomethyl)cycloheptanecarbonyl]-(carboxymethyl)amino]acetic acid

2-[[1-(aminomethyl)cycloheptanecarbonyl]-(carboxymethyl)amino]acetic acid (PubChem CID 115444111) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-[[1-(aminomethyl)cycloheptanecarbonyl]-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[1-(aminomethyl)cycloheptanecarbonyl]-(carboxymethyl)amino]acetic acid
PubChem CID115444111
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Name2-[[1-(aminomethyl)cycloheptanecarbonyl]-(carboxymethyl)amino]acetic acid
SMILESNCC1(C(=O)N(CC(=O)O)CC(=O)O)CCCCCC1
InChIInChI=1S/C13H22N2O5/c14-9-13(5-3-1-2-4-6-13)12(20)15(7-10(16)17)8-11(18)19/h1-9,14H2,(H,16,17)(H,18,19)
InChIKeyKXMISRZVLFCBBQ-UHFFFAOYSA-N
XLogP0.28
TPSA120.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(aminomethyl)cycloheptanecarbonyl]-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[[1-(aminomethyl)cycloheptanecarbonyl]-(carboxymethyl)amino]acetic acid (CID 115444111) is 2-[[1-(aminomethyl)cycloheptanecarbonyl]-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[[1-(aminomethyl)cycloheptanecarbonyl]-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[[1-(aminomethyl)cycloheptanecarbonyl]-(carboxymethyl)amino]acetic acid is NCC1(C(=O)N(CC(=O)O)CC(=O)O)CCCCCC1.
What is the InChIKey of 2-[[1-(aminomethyl)cycloheptanecarbonyl]-(carboxymethyl)amino]acetic acid?
The InChIKey is KXMISRZVLFCBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5/c14-9-13(5-3-1-2-4-6-13)12(20)15(7-10(16)17)8-11(18)19/h1-9,14H2,(H,16,17)(H,18,19).
What are the key properties of 2-[[1-(aminomethyl)cycloheptanecarbonyl]-(carboxymethyl)amino]acetic acid?
2-[[1-(aminomethyl)cycloheptanecarbonyl]-(carboxymethyl)amino]acetic acid has a molecular weight of 286.33 g/mol, XLogP of 0.28, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(aminomethyl)cycloheptanecarbonyl]-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 115444111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).