2-[[2-[bis(carboxymethyl)amino]-4-tert-butylcyclohexyl]-(carboxymethyl)amino]acetic acid

C18H30N2O8 — CID 155629745

IUPAC2-[[2-[bis(carboxymethyl)amino]-4-tert-butylcyclohexyl]-(carboxymethyl)amino]acetic acid
SMILESCC(C)(C)C1CCC(N(CC(=O)O)CC(=O)O)C(N(CC(=O)O)CC(=O)O)C1
InChIInChI=1S/C18H30N2O8/c1-18(2,3)11-4-5-12(19(7-14(21)22)8-15(23)24)13(6-11)20(9-16(25)26)10-17(27)28/h11-13H,4-10H2,1-3H3,(H,21,22)(H,23,24)(H,25,26)(H,27,28)
InChIKeyMLPKBYVZVJODJN-UHFFFAOYSA-N
MW402.44 g/mol
LogP0.51
Rot. Bonds10

About 2-[[2-[bis(carboxymethyl)amino]-4-tert-butylcyclohexyl]-(carboxymethyl)amino]acetic acid

2-[[2-[bis(carboxymethyl)amino]-4-tert-butylcyclohexyl]-(carboxymethyl)amino]acetic acid (PubChem CID 155629745) has the molecular formula C18H30N2O8 and a molecular weight of 402.44 g/mol. Its IUPAC name is 2-[[2-[bis(carboxymethyl)amino]-4-tert-butylcyclohexyl]-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[bis(carboxymethyl)amino]-4-tert-butylcyclohexyl]-(carboxymethyl)amino]acetic acid
PubChem CID155629745
Molecular FormulaC18H30N2O8
Molecular Weight402.44 g/mol
Exact Mass402.20
IUPAC Name2-[[2-[bis(carboxymethyl)amino]-4-tert-butylcyclohexyl]-(carboxymethyl)amino]acetic acid
SMILESCC(C)(C)C1CCC(N(CC(=O)O)CC(=O)O)C(N(CC(=O)O)CC(=O)O)C1
InChIInChI=1S/C18H30N2O8/c1-18(2,3)11-4-5-12(19(7-14(21)22)8-15(23)24)13(6-11)20(9-16(25)26)10-17(27)28/h11-13H,4-10H2,1-3H3,(H,21,22)(H,23,24)(H,25,26)(H,27,28)
InChIKeyMLPKBYVZVJODJN-UHFFFAOYSA-N
XLogP0.51
TPSA155.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 50.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[bis(carboxymethyl)amino]-4-tert-butylcyclohexyl]-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[[2-[bis(carboxymethyl)amino]-4-tert-butylcyclohexyl]-(carboxymethyl)amino]acetic acid (CID 155629745) is 2-[[2-[bis(carboxymethyl)amino]-4-tert-butylcyclohexyl]-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[[2-[bis(carboxymethyl)amino]-4-tert-butylcyclohexyl]-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[[2-[bis(carboxymethyl)amino]-4-tert-butylcyclohexyl]-(carboxymethyl)amino]acetic acid is CC(C)(C)C1CCC(N(CC(=O)O)CC(=O)O)C(N(CC(=O)O)CC(=O)O)C1.
What is the InChIKey of 2-[[2-[bis(carboxymethyl)amino]-4-tert-butylcyclohexyl]-(carboxymethyl)amino]acetic acid?
The InChIKey is MLPKBYVZVJODJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O8/c1-18(2,3)11-4-5-12(19(7-14(21)22)8-15(23)24)13(6-11)20(9-16(25)26)10-17(27)28/h11-13H,4-10H2,1-3H3,(H,21,22)(H,23,24)(H,25,26)(H,27,28).
What are the key properties of 2-[[2-[bis(carboxymethyl)amino]-4-tert-butylcyclohexyl]-(carboxymethyl)amino]acetic acid?
2-[[2-[bis(carboxymethyl)amino]-4-tert-butylcyclohexyl]-(carboxymethyl)amino]acetic acid has a molecular weight of 402.44 g/mol, XLogP of 0.51, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[bis(carboxymethyl)amino]-4-tert-butylcyclohexyl]-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 155629745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).