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

C12H22N2O4 — CID 61436490

IUPAC3-[[methyl(oxan-2-ylmethyl)carbamoyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)N(C)CC1CCCCO1
InChIInChI=1S/C12H22N2O4/c1-9(7-11(15)16)13-12(17)14(2)8-10-5-3-4-6-18-10/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyCNKCEKZSAPMKIR-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.06
Rot. Bonds5

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

3-[[methyl(oxan-2-ylmethyl)carbamoyl]amino]butanoic acid (PubChem CID 61436490) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-[[methyl(oxan-2-ylmethyl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[methyl(oxan-2-ylmethyl)carbamoyl]amino]butanoic acid
PubChem CID61436490
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name3-[[methyl(oxan-2-ylmethyl)carbamoyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)N(C)CC1CCCCO1
InChIInChI=1S/C12H22N2O4/c1-9(7-11(15)16)13-12(17)14(2)8-10-5-3-4-6-18-10/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyCNKCEKZSAPMKIR-UHFFFAOYSA-N
XLogP1.06
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 ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[methyl(oxolan-2-ylmethyl)carbamoyl]amino]hexanoic acid
CID 82848497
1-methyl-1-(oxolan-2-ylmethyl)-3-propan-2-ylurea
CID 110749026
3-[[ethyl(oxolan-2-ylmethyl)carbamoyl]amino]butanoic acid
CID 61438951
(2R)-3-hydroxy-2-[[methyl(oxan-2-ylmethyl)carbamoyl]amino]propanoic acid
CID 80756732
3-methyl-2-[[methyl(oxolan-2-ylmethyl)carbamoyl]amino]butanoic acid
CID 61436226
3-amino-1-methyl-1-(oxan-2-ylmethyl)urea
CID 61436031
2-[methyl-[methyl(oxan-2-ylmethyl)carbamoyl]amino]propanoic acid
CID 55096980
2-methyl-3-[methyl(oxan-2-ylmethyl)amino]-3-oxopropanoic acid
CID 114898209
5-[[methyl(oxan-2-ylmethyl)carbamoyl]amino]-5-oxopentanoic acid
CID 61435718
1,3-dimethyl-1-(oxolan-2-ylmethyl)urea
CID 115590472
3-methyl-3-[[methyl(oxolan-2-ylmethyl)carbamoyl]amino]butanoic acid
CID 64701256
2-[[[methyl(oxan-2-ylmethyl)carbamoyl]amino]methyl]butanoic acid
CID 65223731

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl(oxan-2-ylmethyl)carbamoyl]amino]butanoic acid?
The IUPAC name of 3-[[methyl(oxan-2-ylmethyl)carbamoyl]amino]butanoic acid (CID 61436490) is 3-[[methyl(oxan-2-ylmethyl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for 3-[[methyl(oxan-2-ylmethyl)carbamoyl]amino]butanoic acid?
The canonical SMILES for 3-[[methyl(oxan-2-ylmethyl)carbamoyl]amino]butanoic acid is CC(CC(=O)O)NC(=O)N(C)CC1CCCCO1.
What is the InChIKey of 3-[[methyl(oxan-2-ylmethyl)carbamoyl]amino]butanoic acid?
The InChIKey is CNKCEKZSAPMKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-9(7-11(15)16)13-12(17)14(2)8-10-5-3-4-6-18-10/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16).
What are the key properties of 3-[[methyl(oxan-2-ylmethyl)carbamoyl]amino]butanoic acid?
3-[[methyl(oxan-2-ylmethyl)carbamoyl]amino]butanoic acid has a molecular weight of 258.32 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl(oxan-2-ylmethyl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 61436490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).