3-(2-ethylhexylcarbamoylamino)-2-methylpropanoic acid

C13H26N2O3 — CID 107817398

IUPAC3-(2-ethylhexylcarbamoylamino)-2-methylpropanoic acid
SMILESCCCCC(CC)CNC(=O)NCC(C)C(=O)O
InChIInChI=1S/C13H26N2O3/c1-4-6-7-11(5-2)9-15-13(18)14-8-10(3)12(16)17/h10-11H,4-9H2,1-3H3,(H,16,17)(H2,14,15,18)
InChIKeyKUIHNJPPRSKENJ-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.22
Rot. Bonds9

About 3-(2-ethylhexylcarbamoylamino)-2-methylpropanoic acid

3-(2-ethylhexylcarbamoylamino)-2-methylpropanoic acid (PubChem CID 107817398) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is 3-(2-ethylhexylcarbamoylamino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(2-ethylhexylcarbamoylamino)-2-methylpropanoic acid
PubChem CID107817398
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name3-(2-ethylhexylcarbamoylamino)-2-methylpropanoic acid
SMILESCCCCC(CC)CNC(=O)NCC(C)C(=O)O
InChIInChI=1S/C13H26N2O3/c1-4-6-7-11(5-2)9-15-13(18)14-8-10(3)12(16)17/h10-11H,4-9H2,1-3H3,(H,16,17)(H2,14,15,18)
InChIKeyKUIHNJPPRSKENJ-UHFFFAOYSA-N
XLogP2.22
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-ethylheptanoylamino)-2-methylpropanoic acid
CID 119237585
2-[(2-ethylhexylcarbamoylamino)methyl]-4-methylpentanoic acid
CID 107817347
(2R)-2-(2-ethylhexylcarbamoylamino)pentanoic acid
CID 107817439
3-(2-ethylhexylcarbamoylamino)-2-methoxypropanoic acid
CID 106110667
1-(2-ethylhexyl)-3-propan-2-ylurea
CID 78858171
1-[(2R)-2-ethylhexyl]-3-prop-2-ynylurea
CID 97027505
2-[[2-(2-ethylhexylcarbamoylamino)acetyl]amino]acetic acid
CID 107817392
3-(2-ethylhexylcarbamoylamino)-2-hydroxy-2-methylpropanoic acid
CID 107817453
1-(2-ethylhexylcarbamoylamino)cyclopropane-1-carboxylic acid
CID 113363228
(2R)-2-(2-ethylhexylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 107817476
3-(2-ethylhexylcarbamoylamino)pentanoic acid
CID 114004348
3-(ethylcarbamoylamino)-2-methylpropanoic acid
CID 62674990

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylhexylcarbamoylamino)-2-methylpropanoic acid?
The IUPAC name of 3-(2-ethylhexylcarbamoylamino)-2-methylpropanoic acid (CID 107817398) is 3-(2-ethylhexylcarbamoylamino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(2-ethylhexylcarbamoylamino)-2-methylpropanoic acid?
The canonical SMILES for 3-(2-ethylhexylcarbamoylamino)-2-methylpropanoic acid is CCCCC(CC)CNC(=O)NCC(C)C(=O)O.
What is the InChIKey of 3-(2-ethylhexylcarbamoylamino)-2-methylpropanoic acid?
The InChIKey is KUIHNJPPRSKENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-4-6-7-11(5-2)9-15-13(18)14-8-10(3)12(16)17/h10-11H,4-9H2,1-3H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-(2-ethylhexylcarbamoylamino)-2-methylpropanoic acid?
3-(2-ethylhexylcarbamoylamino)-2-methylpropanoic acid has a molecular weight of 258.36 g/mol, XLogP of 2.22, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylhexylcarbamoylamino)-2-methylpropanoic acid is sourced from PubChem (CID 107817398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).