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

C13H24N2O4 — CID 65223731

IUPAC2-[[[methyl(oxan-2-ylmethyl)carbamoyl]amino]methyl]butanoic acid
SMILESCCC(CNC(=O)N(C)CC1CCCCO1)C(=O)O
InChIInChI=1S/C13H24N2O4/c1-3-10(12(16)17)8-14-13(18)15(2)9-11-6-4-5-7-19-11/h10-11H,3-9H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyKRTHJHQVVUVDPF-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.31
Rot. Bonds6

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

2-[[[methyl(oxan-2-ylmethyl)carbamoyl]amino]methyl]butanoic acid (PubChem CID 65223731) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is 2-[[[methyl(oxan-2-ylmethyl)carbamoyl]amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[[methyl(oxan-2-ylmethyl)carbamoyl]amino]methyl]butanoic acid
PubChem CID65223731
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name2-[[[methyl(oxan-2-ylmethyl)carbamoyl]amino]methyl]butanoic acid
SMILESCCC(CNC(=O)N(C)CC1CCCCO1)C(=O)O
InChIInChI=1S/C13H24N2O4/c1-3-10(12(16)17)8-14-13(18)15(2)9-11-6-4-5-7-19-11/h10-11H,3-9H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyKRTHJHQVVUVDPF-UHFFFAOYSA-N
XLogP1.31
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[[ethyl(oxolan-2-ylmethyl)carbamoyl]amino]methyl]butanoic acid
CID 65223097
3-butyl-1-methyl-1-(oxan-2-ylmethyl)urea
CID 115589808
(2R)-3-hydroxy-2-[[methyl(oxan-2-ylmethyl)carbamoyl]amino]propanoic acid
CID 80756732
3-amino-1-methyl-1-(oxan-2-ylmethyl)urea
CID 61436031
3-[[methyl(oxan-2-ylmethyl)carbamoyl]amino]butanoic acid
CID 61436490
2-[[[(2R)-oxolane-2-carbonyl]amino]methyl]butanoic acid
CID 104855763
2-methyl-3-[methyl(oxan-2-ylmethyl)amino]-3-oxopropanoic acid
CID 114898209
1-methyl-1-(oxolan-2-ylmethyl)-3-propan-2-ylurea
CID 110749026
2-[(oxan-2-ylmethylcarbamoylamino)methyl]pentanoic acid
CID 65222628
1,3-dimethyl-1-(oxolan-2-ylmethyl)urea
CID 115590472
3-methyl-2-[[methyl(oxolan-2-ylmethyl)carbamoyl]amino]butanoic acid
CID 61436226
2-[methyl-[methyl(oxan-2-ylmethyl)carbamoyl]amino]propanoic acid
CID 55096980

Frequently Asked Questions

What is the IUPAC name of 2-[[[methyl(oxan-2-ylmethyl)carbamoyl]amino]methyl]butanoic acid?
The IUPAC name of 2-[[[methyl(oxan-2-ylmethyl)carbamoyl]amino]methyl]butanoic acid (CID 65223731) is 2-[[[methyl(oxan-2-ylmethyl)carbamoyl]amino]methyl]butanoic acid.
What is the SMILES notation for 2-[[[methyl(oxan-2-ylmethyl)carbamoyl]amino]methyl]butanoic acid?
The canonical SMILES for 2-[[[methyl(oxan-2-ylmethyl)carbamoyl]amino]methyl]butanoic acid is CCC(CNC(=O)N(C)CC1CCCCO1)C(=O)O.
What is the InChIKey of 2-[[[methyl(oxan-2-ylmethyl)carbamoyl]amino]methyl]butanoic acid?
The InChIKey is KRTHJHQVVUVDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-3-10(12(16)17)8-14-13(18)15(2)9-11-6-4-5-7-19-11/h10-11H,3-9H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 2-[[[methyl(oxan-2-ylmethyl)carbamoyl]amino]methyl]butanoic acid?
2-[[[methyl(oxan-2-ylmethyl)carbamoyl]amino]methyl]butanoic acid has a molecular weight of 272.34 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[methyl(oxan-2-ylmethyl)carbamoyl]amino]methyl]butanoic acid is sourced from PubChem (CID 65223731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).