6-[[2-(ethoxycarbonylamino)-2-oxoethyl]amino]-4-methylhexanoic acid

C12H22N2O5 — CID 65287399

IUPAC6-[[2-(ethoxycarbonylamino)-2-oxoethyl]amino]-4-methylhexanoic acid
SMILESCCOC(=O)NC(=O)CNCCC(C)CCC(=O)O
InChIInChI=1S/C12H22N2O5/c1-3-19-12(18)14-10(15)8-13-7-6-9(2)4-5-11(16)17/h9,13H,3-8H2,1-2H3,(H,16,17)(H,14,15,18)
InChIKeyVJQLKAIPUDRALM-UHFFFAOYSA-N
MW274.32 g/mol
LogP0.74
Rot. Bonds9

About 6-[[2-(ethoxycarbonylamino)-2-oxoethyl]amino]-4-methylhexanoic acid

6-[[2-(ethoxycarbonylamino)-2-oxoethyl]amino]-4-methylhexanoic acid (PubChem CID 65287399) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is 6-[[2-(ethoxycarbonylamino)-2-oxoethyl]amino]-4-methylhexanoic acid.

Molecular Properties

Compound Name6-[[2-(ethoxycarbonylamino)-2-oxoethyl]amino]-4-methylhexanoic acid
PubChem CID65287399
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Name6-[[2-(ethoxycarbonylamino)-2-oxoethyl]amino]-4-methylhexanoic acid
SMILESCCOC(=O)NC(=O)CNCCC(C)CCC(=O)O
InChIInChI=1S/C12H22N2O5/c1-3-19-12(18)14-10(15)8-13-7-6-9(2)4-5-11(16)17/h9,13H,3-8H2,1-2H3,(H,16,17)(H,14,15,18)
InChIKeyVJQLKAIPUDRALM-UHFFFAOYSA-N
XLogP0.74
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-methyl-6-[[2-oxo-2-(pentan-3-ylamino)ethyl]amino]hexanoic acid
CID 65287842
6-[[2-(butylamino)-2-oxoethyl]amino]-4-methylhexanoic acid
CID 65289945
4-methyl-6-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]hexanoic acid
CID 65287156
4-methyl-6-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]hexanoic acid
CID 65289786
4-methyl-6-[[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]amino]hexanoic acid
CID 65289853
6-[[2-(4-chloroanilino)-2-oxoethyl]amino]-4-methylhexanoic acid
CID 65289552
6-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-4-methylhexanoic acid
CID 65289979
4-methyl-6-(2-sulfamoylethylamino)hexanoic acid
CID 114385390
5-(ethoxycarbonylamino)hexanoic acid
CID 82855012
2-[[2-(ethoxycarbonylamino)-2-oxoethyl]amino]-2-methylpropanoic acid
CID 65263773
4-methyltetradecanoic acid
CID 23454322
6-[[2-(1-aminocyclobutyl)acetyl]amino]-4-methylhexanoic acid
CID 79853883

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(ethoxycarbonylamino)-2-oxoethyl]amino]-4-methylhexanoic acid?
The IUPAC name of 6-[[2-(ethoxycarbonylamino)-2-oxoethyl]amino]-4-methylhexanoic acid (CID 65287399) is 6-[[2-(ethoxycarbonylamino)-2-oxoethyl]amino]-4-methylhexanoic acid.
What is the SMILES notation for 6-[[2-(ethoxycarbonylamino)-2-oxoethyl]amino]-4-methylhexanoic acid?
The canonical SMILES for 6-[[2-(ethoxycarbonylamino)-2-oxoethyl]amino]-4-methylhexanoic acid is CCOC(=O)NC(=O)CNCCC(C)CCC(=O)O.
What is the InChIKey of 6-[[2-(ethoxycarbonylamino)-2-oxoethyl]amino]-4-methylhexanoic acid?
The InChIKey is VJQLKAIPUDRALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5/c1-3-19-12(18)14-10(15)8-13-7-6-9(2)4-5-11(16)17/h9,13H,3-8H2,1-2H3,(H,16,17)(H,14,15,18).
What are the key properties of 6-[[2-(ethoxycarbonylamino)-2-oxoethyl]amino]-4-methylhexanoic acid?
6-[[2-(ethoxycarbonylamino)-2-oxoethyl]amino]-4-methylhexanoic acid has a molecular weight of 274.32 g/mol, XLogP of 0.74, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(ethoxycarbonylamino)-2-oxoethyl]amino]-4-methylhexanoic acid is sourced from PubChem (CID 65287399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).