3-[ethyl-[propan-2-yl(propyl)carbamoyl]amino]-2-methylpropanoic acid

C13H26N2O3 — CID 62853557

IUPAC3-[ethyl-[propan-2-yl(propyl)carbamoyl]amino]-2-methylpropanoic acid
SMILESCCCN(C(=O)N(CC)CC(C)C(=O)O)C(C)C
InChIInChI=1S/C13H26N2O3/c1-6-8-15(10(3)4)13(18)14(7-2)9-11(5)12(16)17/h10-11H,6-9H2,1-5H3,(H,16,17)
InChIKeyMLLLKKNBIZTYCA-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.27
Rot. Bonds7

About 3-[ethyl-[propan-2-yl(propyl)carbamoyl]amino]-2-methylpropanoic acid

3-[ethyl-[propan-2-yl(propyl)carbamoyl]amino]-2-methylpropanoic acid (PubChem CID 62853557) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is 3-[ethyl-[propan-2-yl(propyl)carbamoyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[ethyl-[propan-2-yl(propyl)carbamoyl]amino]-2-methylpropanoic acid
PubChem CID62853557
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name3-[ethyl-[propan-2-yl(propyl)carbamoyl]amino]-2-methylpropanoic acid
SMILESCCCN(C(=O)N(CC)CC(C)C(=O)O)C(C)C
InChIInChI=1S/C13H26N2O3/c1-6-8-15(10(3)4)13(18)14(7-2)9-11(5)12(16)17/h10-11H,6-9H2,1-5H3,(H,16,17)
InChIKeyMLLLKKNBIZTYCA-UHFFFAOYSA-N
XLogP2.27
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[ethyl-[ethyl(propan-2-yl)carbamoyl]amino]-2-methylpropanoic acid
CID 62853195
3-[dibutylcarbamoyl(ethyl)amino]-2-methylpropanoic acid
CID 62853369
3-[ethyl-[2-methoxyethyl(1-methoxypropan-2-yl)carbamoyl]amino]-2-methylpropanoic acid
CID 62852306
3-[ethyl-[(2-methoxy-2-oxoethyl)-propylcarbamoyl]amino]-2-methylpropanoic acid
CID 62853214
3-[[butan-2-yl(methyl)carbamoyl]-ethylamino]-2-methylpropanoic acid
CID 62853736
4-[[ethyl(2-methylpropyl)carbamoyl]-propan-2-ylamino]butanoic acid
CID 61197198
3-[ethyl(propyl)amino]-2-methylpropanoic acid
CID 43538770
3-[ethyl-[propan-2-yl(propyl)carbamoyl]amino]butanoic acid
CID 55123096
3-[(2-aminoacetyl)-ethylamino]-2-methylpropanoic acid
CID 62852267
4-[propan-2-yl-[propan-2-yl(propyl)carbamoyl]amino]butanoic acid
CID 61196397
3-[[1-(diethylamino)-1-oxopropan-2-yl]-ethylamino]-2-methylpropanoic acid
CID 62851345
3-[[(2R)-2-aminopentanoyl]-ethylamino]-2-methylpropanoic acid
CID 103869271

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[propan-2-yl(propyl)carbamoyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[ethyl-[propan-2-yl(propyl)carbamoyl]amino]-2-methylpropanoic acid (CID 62853557) is 3-[ethyl-[propan-2-yl(propyl)carbamoyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[ethyl-[propan-2-yl(propyl)carbamoyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[ethyl-[propan-2-yl(propyl)carbamoyl]amino]-2-methylpropanoic acid is CCCN(C(=O)N(CC)CC(C)C(=O)O)C(C)C.
What is the InChIKey of 3-[ethyl-[propan-2-yl(propyl)carbamoyl]amino]-2-methylpropanoic acid?
The InChIKey is MLLLKKNBIZTYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-6-8-15(10(3)4)13(18)14(7-2)9-11(5)12(16)17/h10-11H,6-9H2,1-5H3,(H,16,17).
What are the key properties of 3-[ethyl-[propan-2-yl(propyl)carbamoyl]amino]-2-methylpropanoic acid?
3-[ethyl-[propan-2-yl(propyl)carbamoyl]amino]-2-methylpropanoic acid has a molecular weight of 258.36 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[propan-2-yl(propyl)carbamoyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 62853557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).