3-[ethyl-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-methylpropanoic acid

C13H26N2O3 — CID 55122915

IUPAC3-[ethyl-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-methylpropanoic acid
SMILESCCN(CC(=O)NC(C)C(C)C)CC(C)C(=O)O
InChIInChI=1S/C13H26N2O3/c1-6-15(7-10(4)13(17)18)8-12(16)14-11(5)9(2)3/h9-11H,6-8H2,1-5H3,(H,14,16)(H,17,18)
InChIKeyCXPKATOTNIWLGQ-UHFFFAOYSA-N
MW258.36 g/mol
LogP1.19
Rot. Bonds8

About 3-[ethyl-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-methylpropanoic acid

3-[ethyl-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-methylpropanoic acid (PubChem CID 55122915) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is 3-[ethyl-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[ethyl-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-methylpropanoic acid
PubChem CID55122915
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name3-[ethyl-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-methylpropanoic acid
SMILESCCN(CC(=O)NC(C)C(C)C)CC(C)C(=O)O
InChIInChI=1S/C13H26N2O3/c1-6-15(7-10(4)13(17)18)8-12(16)14-11(5)9(2)3/h9-11H,6-8H2,1-5H3,(H,14,16)(H,17,18)
InChIKeyCXPKATOTNIWLGQ-UHFFFAOYSA-N
XLogP1.19
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[ethyl-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]amino]-2-methylpropanoic acid
CID 62852413
3-[ethyl-[2-oxo-2-(propylamino)ethyl]amino]-2-methylpropanoic acid
CID 62852615
2-[ethyl(2-hydroxyethyl)amino]-N-(3-methylbutan-2-yl)acetamide
CID 60685750
3-[[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl]-ethylamino]-2-methylpropanoic acid
CID 62853139
2-[butyl-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]acetamide
CID 51081968
2-[2-(dimethylamino)ethyl-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]acetic acid
CID 107425454
3-[ethyl-[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]amino]-2-methylpropanoic acid
CID 55123061
2-[[2-(3-methylbutan-2-ylamino)-2-oxoethyl]-prop-2-enylamino]acetic acid
CID 79276238
3-[ethyl(propyl)amino]-2-methylpropanoic acid
CID 43538770
2-[2-hydroxyethyl(propyl)amino]-N-(3-methylbutan-2-yl)acetamide
CID 60691833
3-[[2-(2-chloroanilino)-2-oxoethyl]-ethylamino]-2-methylpropanoic acid
CID 62852075
3-[2-carboxyethyl-[2-(diethylamino)ethyl]amino]-2-methylpropanoic acid
CID 82329266

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[ethyl-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-methylpropanoic acid (CID 55122915) is 3-[ethyl-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[ethyl-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[ethyl-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-methylpropanoic acid is CCN(CC(=O)NC(C)C(C)C)CC(C)C(=O)O.
What is the InChIKey of 3-[ethyl-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-methylpropanoic acid?
The InChIKey is CXPKATOTNIWLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-6-15(7-10(4)13(17)18)8-12(16)14-11(5)9(2)3/h9-11H,6-8H2,1-5H3,(H,14,16)(H,17,18).
What are the key properties of 3-[ethyl-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-methylpropanoic acid?
3-[ethyl-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-methylpropanoic acid has a molecular weight of 258.36 g/mol, XLogP of 1.19, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 55122915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).