3-methyl-4-[[methyl(propan-2-yl)carbamoyl]amino]butanoic acid

C10H20N2O3 — CID 81072394

IUPAC3-methyl-4-[[methyl(propan-2-yl)carbamoyl]amino]butanoic acid
SMILESCC(CNC(=O)N(C)C(C)C)CC(=O)O
InChIInChI=1S/C10H20N2O3/c1-7(2)12(4)10(15)11-6-8(3)5-9(13)14/h7-8H,5-6H2,1-4H3,(H,11,15)(H,13,14)
InChIKeyDWBJPEAZTNCICI-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.15
Rot. Bonds5

About 3-methyl-4-[[methyl(propan-2-yl)carbamoyl]amino]butanoic acid

3-methyl-4-[[methyl(propan-2-yl)carbamoyl]amino]butanoic acid (PubChem CID 81072394) has the molecular formula C10H20N2O3 and a molecular weight of 216.28 g/mol. Its IUPAC name is 3-methyl-4-[[methyl(propan-2-yl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[[methyl(propan-2-yl)carbamoyl]amino]butanoic acid
PubChem CID81072394
Molecular FormulaC10H20N2O3
Molecular Weight216.28 g/mol
Exact Mass216.15
IUPAC Name3-methyl-4-[[methyl(propan-2-yl)carbamoyl]amino]butanoic acid
SMILESCC(CNC(=O)N(C)C(C)C)CC(=O)O
InChIInChI=1S/C10H20N2O3/c1-7(2)12(4)10(15)11-6-8(3)5-9(13)14/h7-8H,5-6H2,1-4H3,(H,11,15)(H,13,14)
InChIKeyDWBJPEAZTNCICI-UHFFFAOYSA-N
XLogP1.15
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]butanoic acid
CID 112662992
3-methyl-4-[[methyl(2-methylpropyl)carbamoyl]amino]butanoic acid
CID 81069762
3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]amino]butanoic acid
CID 81068960
4-[bis(2-hydroxyethyl)carbamoylamino]-3-methylbutanoic acid
CID 81069035
3-methyl-4-[[methyl-[2-(methylamino)ethyl]carbamoyl]amino]butanoic acid
CID 81069981
4-[[ethyl(2-methylpropyl)carbamoyl]amino]-3-methylbutanoic acid
CID 81069914
3-methyl-4-(propanoylamino)butanoic acid
CID 81063139
4-[[cyclobutylmethyl(methyl)carbamoyl]amino]-3-methylbutanoic acid
CID 81069071
4-[1-(dimethylamino)propan-2-ylcarbamoylamino]-3-methylbutanoic acid
CID 82937416
3-methyl-4-(2-methylbutanoylamino)butanoic acid
CID 81064601
3-methyl-4-[(2-methylsulfonylacetyl)amino]butanoic acid
CID 81064138
3-methyl-4-(2-methylsulfonylpropanoylamino)butanoic acid
CID 115924085

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[methyl(propan-2-yl)carbamoyl]amino]butanoic acid?
The IUPAC name of 3-methyl-4-[[methyl(propan-2-yl)carbamoyl]amino]butanoic acid (CID 81072394) is 3-methyl-4-[[methyl(propan-2-yl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-4-[[methyl(propan-2-yl)carbamoyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-4-[[methyl(propan-2-yl)carbamoyl]amino]butanoic acid is CC(CNC(=O)N(C)C(C)C)CC(=O)O.
What is the InChIKey of 3-methyl-4-[[methyl(propan-2-yl)carbamoyl]amino]butanoic acid?
The InChIKey is DWBJPEAZTNCICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O3/c1-7(2)12(4)10(15)11-6-8(3)5-9(13)14/h7-8H,5-6H2,1-4H3,(H,11,15)(H,13,14).
What are the key properties of 3-methyl-4-[[methyl(propan-2-yl)carbamoyl]amino]butanoic acid?
3-methyl-4-[[methyl(propan-2-yl)carbamoyl]amino]butanoic acid has a molecular weight of 216.28 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[methyl(propan-2-yl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 81072394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).