3-methyl-2-[[methyl(oxolan-2-ylmethyl)carbamoyl]amino]butanoic acid

C12H22N2O4 — CID 61436226

IUPAC3-methyl-2-[[methyl(oxolan-2-ylmethyl)carbamoyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)N(C)CC1CCCO1)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-8(2)10(11(15)16)13-12(17)14(3)7-9-5-4-6-18-9/h8-10H,4-7H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyMFGTXQIITFSIBH-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.92
Rot. Bonds5

About 3-methyl-2-[[methyl(oxolan-2-ylmethyl)carbamoyl]amino]butanoic acid

3-methyl-2-[[methyl(oxolan-2-ylmethyl)carbamoyl]amino]butanoic acid (PubChem CID 61436226) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-methyl-2-[[methyl(oxolan-2-ylmethyl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[methyl(oxolan-2-ylmethyl)carbamoyl]amino]butanoic acid
PubChem CID61436226
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name3-methyl-2-[[methyl(oxolan-2-ylmethyl)carbamoyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)N(C)CC1CCCO1)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-8(2)10(11(15)16)13-12(17)14(3)7-9-5-4-6-18-9/h8-10H,4-7H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyMFGTXQIITFSIBH-UHFFFAOYSA-N
XLogP0.92
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-1-(oxolan-2-ylmethyl)-3-propan-2-ylurea
CID 110749026
3-[[methyl(oxan-2-ylmethyl)carbamoyl]amino]butanoic acid
CID 61436490
5-[[methyl(oxolan-2-ylmethyl)carbamoyl]amino]hexanoic acid
CID 82848497
(2R)-3-hydroxy-2-[[methyl(oxan-2-ylmethyl)carbamoyl]amino]propanoic acid
CID 80756732
1,3-dimethyl-1-(oxolan-2-ylmethyl)urea
CID 115590472
3-methyl-2-(oxolan-2-ylmethylcarbamoylamino)butanoic acid
CID 3352161
methyl(oxolan-2-ylmethyl)carbamic acid
CID 90935828
3-methyl-2-(oxolan-2-ylmethoxycarbonylamino)butanoic acid
CID 18917778
N,2-dimethyl-N-(oxolan-2-ylmethyl)propanamide
CID 61243218
2-methyl-3-[methyl(oxolan-2-ylmethyl)amino]butanoic acid
CID 79407488
3-[(1R)-1-(4-bromophenyl)ethyl]-1-methyl-1-(oxolan-2-ylmethyl)urea
CID 122150742
2-methyl-2-[[methyl(oxolan-2-ylmethyl)carbamoyl]amino]propanoic acid
CID 61435881

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[methyl(oxolan-2-ylmethyl)carbamoyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[methyl(oxolan-2-ylmethyl)carbamoyl]amino]butanoic acid (CID 61436226) is 3-methyl-2-[[methyl(oxolan-2-ylmethyl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[methyl(oxolan-2-ylmethyl)carbamoyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[methyl(oxolan-2-ylmethyl)carbamoyl]amino]butanoic acid is CC(C)C(NC(=O)N(C)CC1CCCO1)C(=O)O.
What is the InChIKey of 3-methyl-2-[[methyl(oxolan-2-ylmethyl)carbamoyl]amino]butanoic acid?
The InChIKey is MFGTXQIITFSIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-8(2)10(11(15)16)13-12(17)14(3)7-9-5-4-6-18-9/h8-10H,4-7H2,1-3H3,(H,13,17)(H,15,16).
What are the key properties of 3-methyl-2-[[methyl(oxolan-2-ylmethyl)carbamoyl]amino]butanoic acid?
3-methyl-2-[[methyl(oxolan-2-ylmethyl)carbamoyl]amino]butanoic acid has a molecular weight of 258.32 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[methyl(oxolan-2-ylmethyl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 61436226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).