3-[ethyl-[3-(methylcarbamoylamino)-3-oxopropyl]amino]-2-methylpropanoic acid

C11H21N3O4 — CID 55123155

IUPAC3-[ethyl-[3-(methylcarbamoylamino)-3-oxopropyl]amino]-2-methylpropanoic acid
SMILESCCN(CCC(=O)NC(=O)NC)CC(C)C(=O)O
InChIInChI=1S/C11H21N3O4/c1-4-14(7-8(2)10(16)17)6-5-9(15)13-11(18)12-3/h8H,4-7H2,1-3H3,(H,16,17)(H2,12,13,15,18)
InChIKeyABYLMBBOURRCAJ-UHFFFAOYSA-N
MW259.31 g/mol
LogP-0.13
Rot. Bonds7

About 3-[ethyl-[3-(methylcarbamoylamino)-3-oxopropyl]amino]-2-methylpropanoic acid

3-[ethyl-[3-(methylcarbamoylamino)-3-oxopropyl]amino]-2-methylpropanoic acid (PubChem CID 55123155) has the molecular formula C11H21N3O4 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-[ethyl-[3-(methylcarbamoylamino)-3-oxopropyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[ethyl-[3-(methylcarbamoylamino)-3-oxopropyl]amino]-2-methylpropanoic acid
PubChem CID55123155
Molecular FormulaC11H21N3O4
Molecular Weight259.31 g/mol
Exact Mass259.15
IUPAC Name3-[ethyl-[3-(methylcarbamoylamino)-3-oxopropyl]amino]-2-methylpropanoic acid
SMILESCCN(CCC(=O)NC(=O)NC)CC(C)C(=O)O
InChIInChI=1S/C11H21N3O4/c1-4-14(7-8(2)10(16)17)6-5-9(15)13-11(18)12-3/h8H,4-7H2,1-3H3,(H,16,17)(H2,12,13,15,18)
InChIKeyABYLMBBOURRCAJ-UHFFFAOYSA-N
XLogP-0.13
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[ethyl(propyl)amino]-2-methylpropanoic acid
CID 43538770
3-[[3-(cyclopropylamino)-3-oxopropyl]-ethylamino]-2-methylpropanoic acid
CID 62852222
3-[2-carboxyethyl-[2-(diethylamino)ethyl]amino]-2-methylpropanoic acid
CID 82329266
2-methyl-3-[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylpropanoic acid
CID 64916668
3-[(3-amino-2-methylpropyl)-ethylamino]-N-methylpropanamide
CID 62325300
3-[(3-cyano-3-methylbutyl)-ethylamino]-2-methylpropanoic acid
CID 65250416
3-[2-carboxyethyl(3-carboxypropyl)amino]-2-methylpropanoic acid
CID 82330638
N-(methylcarbamoyl)butanamide
CID 12936929
3-[3-(diethylamino)propyl-(2-methylpropyl)amino]-2-methylpropanoic acid
CID 82329011
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
3-[ethyl-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-methylpropanoic acid
CID 55122915

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[3-(methylcarbamoylamino)-3-oxopropyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[ethyl-[3-(methylcarbamoylamino)-3-oxopropyl]amino]-2-methylpropanoic acid (CID 55123155) is 3-[ethyl-[3-(methylcarbamoylamino)-3-oxopropyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[ethyl-[3-(methylcarbamoylamino)-3-oxopropyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[ethyl-[3-(methylcarbamoylamino)-3-oxopropyl]amino]-2-methylpropanoic acid is CCN(CCC(=O)NC(=O)NC)CC(C)C(=O)O.
What is the InChIKey of 3-[ethyl-[3-(methylcarbamoylamino)-3-oxopropyl]amino]-2-methylpropanoic acid?
The InChIKey is ABYLMBBOURRCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O4/c1-4-14(7-8(2)10(16)17)6-5-9(15)13-11(18)12-3/h8H,4-7H2,1-3H3,(H,16,17)(H2,12,13,15,18).
What are the key properties of 3-[ethyl-[3-(methylcarbamoylamino)-3-oxopropyl]amino]-2-methylpropanoic acid?
3-[ethyl-[3-(methylcarbamoylamino)-3-oxopropyl]amino]-2-methylpropanoic acid has a molecular weight of 259.31 g/mol, XLogP of -0.13, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[3-(methylcarbamoylamino)-3-oxopropyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 55123155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).