3-[[[4-[[2-(carboxymethyl)-4-methylpentyl]amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]methyl]-5-methylhexanoic acid

C22H34N2O6 — CID 175673937

IUPAC3-[[[4-[[2-(carboxymethyl)-4-methylpentyl]amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]methyl]-5-methylhexanoic acid
SMILESCC(C)CC(CNC1=CC(=O)C(NCC(CC(=O)O)CC(C)C)=CC1=O)CC(=O)O
InChIInChI=1S/C22H34N2O6/c1-13(2)5-15(7-21(27)28)11-23-17-9-20(26)18(10-19(17)25)24-12-16(6-14(3)4)8-22(29)30/h9-10,13-16,23-24H,5-8,11-12H2,1-4H3,(H,27,28)(H,29,30)
InChIKeyKBAAZAIBPZFZQL-UHFFFAOYSA-N
MW422.52 g/mol
LogP2.36
Rot. Bonds14

About 3-[[[4-[[2-(carboxymethyl)-4-methylpentyl]amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]methyl]-5-methylhexanoic acid

3-[[[4-[[2-(carboxymethyl)-4-methylpentyl]amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]methyl]-5-methylhexanoic acid (PubChem CID 175673937) has the molecular formula C22H34N2O6 and a molecular weight of 422.52 g/mol. Its IUPAC name is 3-[[[4-[[2-(carboxymethyl)-4-methylpentyl]amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]methyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name3-[[[4-[[2-(carboxymethyl)-4-methylpentyl]amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]methyl]-5-methylhexanoic acid
PubChem CID175673937
Molecular FormulaC22H34N2O6
Molecular Weight422.52 g/mol
Exact Mass422.24
IUPAC Name3-[[[4-[[2-(carboxymethyl)-4-methylpentyl]amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]methyl]-5-methylhexanoic acid
SMILESCC(C)CC(CNC1=CC(=O)C(NCC(CC(=O)O)CC(C)C)=CC1=O)CC(=O)O
InChIInChI=1S/C22H34N2O6/c1-13(2)5-15(7-21(27)28)11-23-17-9-20(26)18(10-19(17)25)24-12-16(6-14(3)4)8-22(29)30/h9-10,13-16,23-24H,5-8,11-12H2,1-4H3,(H,27,28)(H,29,30)
InChIKeyKBAAZAIBPZFZQL-UHFFFAOYSA-N
XLogP2.36
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[[4-[[2-(carboxymethyl)-4-methylpentyl]amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]methyl]-5-methylhexanoic acid?
The IUPAC name of 3-[[[4-[[2-(carboxymethyl)-4-methylpentyl]amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]methyl]-5-methylhexanoic acid (CID 175673937) is 3-[[[4-[[2-(carboxymethyl)-4-methylpentyl]amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]methyl]-5-methylhexanoic acid.
What is the SMILES notation for 3-[[[4-[[2-(carboxymethyl)-4-methylpentyl]amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]methyl]-5-methylhexanoic acid?
The canonical SMILES for 3-[[[4-[[2-(carboxymethyl)-4-methylpentyl]amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]methyl]-5-methylhexanoic acid is CC(C)CC(CNC1=CC(=O)C(NCC(CC(=O)O)CC(C)C)=CC1=O)CC(=O)O.
What is the InChIKey of 3-[[[4-[[2-(carboxymethyl)-4-methylpentyl]amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]methyl]-5-methylhexanoic acid?
The InChIKey is KBAAZAIBPZFZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O6/c1-13(2)5-15(7-21(27)28)11-23-17-9-20(26)18(10-19(17)25)24-12-16(6-14(3)4)8-22(29)30/h9-10,13-16,23-24H,5-8,11-12H2,1-4H3,(H,27,28)(H,29,30).
What are the key properties of 3-[[[4-[[2-(carboxymethyl)-4-methylpentyl]amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]methyl]-5-methylhexanoic acid?
3-[[[4-[[2-(carboxymethyl)-4-methylpentyl]amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]methyl]-5-methylhexanoic acid has a molecular weight of 422.52 g/mol, XLogP of 2.36, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-[[2-(carboxymethyl)-4-methylpentyl]amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]methyl]-5-methylhexanoic acid is sourced from PubChem (CID 175673937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).