3-[[butan-2-yl(methyl)carbamoyl]-ethylamino]-2-methylpropanoic acid

C12H24N2O3 — CID 62853736

IUPAC3-[[butan-2-yl(methyl)carbamoyl]-ethylamino]-2-methylpropanoic acid
SMILESCCC(C)N(C)C(=O)N(CC)CC(C)C(=O)O
InChIInChI=1S/C12H24N2O3/c1-6-10(4)13(5)12(17)14(7-2)8-9(3)11(15)16/h9-10H,6-8H2,1-5H3,(H,15,16)
InChIKeyQNVKAPWZTQFMRM-UHFFFAOYSA-N
MW244.33 g/mol
LogP1.88
Rot. Bonds6

About 3-[[butan-2-yl(methyl)carbamoyl]-ethylamino]-2-methylpropanoic acid

3-[[butan-2-yl(methyl)carbamoyl]-ethylamino]-2-methylpropanoic acid (PubChem CID 62853736) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is 3-[[butan-2-yl(methyl)carbamoyl]-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[butan-2-yl(methyl)carbamoyl]-ethylamino]-2-methylpropanoic acid
PubChem CID62853736
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name3-[[butan-2-yl(methyl)carbamoyl]-ethylamino]-2-methylpropanoic acid
SMILESCCC(C)N(C)C(=O)N(CC)CC(C)C(=O)O
InChIInChI=1S/C12H24N2O3/c1-6-10(4)13(5)12(17)14(7-2)8-9(3)11(15)16/h9-10H,6-8H2,1-5H3,(H,15,16)
InChIKeyQNVKAPWZTQFMRM-UHFFFAOYSA-N
XLogP1.88
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 51.88
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-[ethyl-[methyl(1-thiophen-2-ylpropan-2-yl)carbamoyl]amino]-2-methylpropanoic acid
CID 79488513
3-[dibutylcarbamoyl(ethyl)amino]-2-methylpropanoic acid
CID 62853369
3-[ethyl-[propan-2-yl(propyl)carbamoyl]amino]-2-methylpropanoic acid
CID 62853557
3-[ethyl-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]amino]-2-methylpropanoic acid
CID 62852484
3-[(2-aminoacetyl)-ethylamino]-2-methylpropanoic acid
CID 62852267
3-[[1-(diethylamino)-1-oxopropan-2-yl]-ethylamino]-2-methylpropanoic acid
CID 62851345
3-[ethyl-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]amino]-2-methylpropanoic acid
CID 62853396
3-[2-ethylbutanoyl(2-hydroxypropyl)amino]-2-methylpropanoic acid
CID 82323893
3-[[(2R)-2-amino-3-methylbutanoyl]-ethylamino]-2-methylpropanoic acid
CID 79012580
1,1-diethyl-3-methyl-3-propan-2-ylurea
CID 89002923
3-[ethyl-[methyl(oxolan-3-yl)carbamoyl]amino]-2-methylpropanoic acid
CID 82748099

Frequently Asked Questions

What is the IUPAC name of 3-[[butan-2-yl(methyl)carbamoyl]-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[butan-2-yl(methyl)carbamoyl]-ethylamino]-2-methylpropanoic acid (CID 62853736) is 3-[[butan-2-yl(methyl)carbamoyl]-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[butan-2-yl(methyl)carbamoyl]-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[butan-2-yl(methyl)carbamoyl]-ethylamino]-2-methylpropanoic acid is CCC(C)N(C)C(=O)N(CC)CC(C)C(=O)O.
What is the InChIKey of 3-[[butan-2-yl(methyl)carbamoyl]-ethylamino]-2-methylpropanoic acid?
The InChIKey is QNVKAPWZTQFMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-6-10(4)13(5)12(17)14(7-2)8-9(3)11(15)16/h9-10H,6-8H2,1-5H3,(H,15,16).
What are the key properties of 3-[[butan-2-yl(methyl)carbamoyl]-ethylamino]-2-methylpropanoic acid?
3-[[butan-2-yl(methyl)carbamoyl]-ethylamino]-2-methylpropanoic acid has a molecular weight of 244.33 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[butan-2-yl(methyl)carbamoyl]-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62853736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).