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

C18H32N2O6 — CID 58038685

IUPAC2-[[2-[bis(carboxymethyl)amino]-4-tert-butylcyclohexyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CCC(C(C)(C)C)CC1N(CC(=O)O)CC(=O)O
InChIInChI=1S/C18H32N2O6/c1-5-19(9-15(21)22)13-7-6-12(18(2,3)4)8-14(13)20(10-16(23)24)11-17(25)26/h12-14H,5-11H2,1-4H3,(H,21,22)(H,23,24)(H,25,26)
InChIKeyJPGQMZVAWZUVGJ-UHFFFAOYSA-N
MW372.46 g/mol
LogP1.45
Rot. Bonds9

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

2-[[2-[bis(carboxymethyl)amino]-4-tert-butylcyclohexyl]-ethylamino]acetic acid (PubChem CID 58038685) has the molecular formula C18H32N2O6 and a molecular weight of 372.46 g/mol. Its IUPAC name is 2-[[2-[bis(carboxymethyl)amino]-4-tert-butylcyclohexyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-[bis(carboxymethyl)amino]-4-tert-butylcyclohexyl]-ethylamino]acetic acid
PubChem CID58038685
Molecular FormulaC18H32N2O6
Molecular Weight372.46 g/mol
Exact Mass372.23
IUPAC Name2-[[2-[bis(carboxymethyl)amino]-4-tert-butylcyclohexyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CCC(C(C)(C)C)CC1N(CC(=O)O)CC(=O)O
InChIInChI=1S/C18H32N2O6/c1-5-19(9-15(21)22)13-7-6-12(18(2,3)4)8-14(13)20(10-16(23)24)11-17(25)26/h12-14H,5-11H2,1-4H3,(H,21,22)(H,23,24)(H,25,26)
InChIKeyJPGQMZVAWZUVGJ-UHFFFAOYSA-N
XLogP1.45
TPSA118.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[bis(carboxymethyl)amino]-4-tert-butylcyclohexyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[2-[bis(carboxymethyl)amino]-4-tert-butylcyclohexyl]-ethylamino]acetic acid (CID 58038685) is 2-[[2-[bis(carboxymethyl)amino]-4-tert-butylcyclohexyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[2-[bis(carboxymethyl)amino]-4-tert-butylcyclohexyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[2-[bis(carboxymethyl)amino]-4-tert-butylcyclohexyl]-ethylamino]acetic acid is CCN(CC(=O)O)C1CCC(C(C)(C)C)CC1N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[[2-[bis(carboxymethyl)amino]-4-tert-butylcyclohexyl]-ethylamino]acetic acid?
The InChIKey is JPGQMZVAWZUVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O6/c1-5-19(9-15(21)22)13-7-6-12(18(2,3)4)8-14(13)20(10-16(23)24)11-17(25)26/h12-14H,5-11H2,1-4H3,(H,21,22)(H,23,24)(H,25,26).
What are the key properties of 2-[[2-[bis(carboxymethyl)amino]-4-tert-butylcyclohexyl]-ethylamino]acetic acid?
2-[[2-[bis(carboxymethyl)amino]-4-tert-butylcyclohexyl]-ethylamino]acetic acid has a molecular weight of 372.46 g/mol, XLogP of 1.45, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[bis(carboxymethyl)amino]-4-tert-butylcyclohexyl]-ethylamino]acetic acid is sourced from PubChem (CID 58038685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).