2-methyl-3-[methyl-(2-methyl-1,4-oxazepane-4-carbonyl)amino]propanoic acid

C12H22N2O4 — CID 55140571

IUPAC2-methyl-3-[methyl-(2-methyl-1,4-oxazepane-4-carbonyl)amino]propanoic acid
SMILESCC1CN(C(=O)N(C)CC(C)C(=O)O)CCCO1
InChIInChI=1S/C12H22N2O4/c1-9(11(15)16)7-13(3)12(17)14-5-4-6-18-10(2)8-14/h9-10H,4-8H2,1-3H3,(H,15,16)
InChIKeyYBGRHQMLFAZMOA-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.87
Rot. Bonds3

About 2-methyl-3-[methyl-(2-methyl-1,4-oxazepane-4-carbonyl)amino]propanoic acid

2-methyl-3-[methyl-(2-methyl-1,4-oxazepane-4-carbonyl)amino]propanoic acid (PubChem CID 55140571) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-methyl-3-[methyl-(2-methyl-1,4-oxazepane-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-(2-methyl-1,4-oxazepane-4-carbonyl)amino]propanoic acid
PubChem CID55140571
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name2-methyl-3-[methyl-(2-methyl-1,4-oxazepane-4-carbonyl)amino]propanoic acid
SMILESCC1CN(C(=O)N(C)CC(C)C(=O)O)CCCO1
InChIInChI=1S/C12H22N2O4/c1-9(11(15)16)7-13(3)12(17)14-5-4-6-18-10(2)8-14/h9-10H,4-8H2,1-3H3,(H,15,16)
InChIKeyYBGRHQMLFAZMOA-UHFFFAOYSA-N
XLogP0.87
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-N,2-dimethylmorpholine-4-carboxamide
CID 116653749
2-methyl-3-[methyl-(4-methylpiperidine-1-carbonyl)amino]propanoic acid
CID 55007166
4-methyl-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid
CID 62967106
2-[cyclopentyl-(2-methyl-1,4-oxazepane-4-carbonyl)amino]acetic acid
CID 62966758
3-[[3-(diethylamino)pyrrolidine-1-carbonyl]-methylamino]-2-methylpropanoic acid
CID 63548994
2-amino-3-methyl-1-(2-methyl-1,4-oxazepan-4-yl)pentan-1-one
CID 62973813
2-methyl-1,4-oxazepane-4-carboxamide
CID 62973061
3-[(4-cyclopropylpiperazine-1-carbonyl)-methylamino]-2-methylpropanoic acid
CID 55007622
3-(2-methyl-1,4-oxazepane-4-carbonyl)benzoic acid
CID 62967125
(2R)-5-methoxy-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]-5-oxopentanoic acid
CID 107827626
2-methyl-3-[methyl-[2-(oxolan-2-yl)acetyl]amino]propanoic acid
CID 62032283
(3S,4S)-4-methyl-1-(2-methyl-1,4-oxazepane-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 114085920

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-(2-methyl-1,4-oxazepane-4-carbonyl)amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-(2-methyl-1,4-oxazepane-4-carbonyl)amino]propanoic acid (CID 55140571) is 2-methyl-3-[methyl-(2-methyl-1,4-oxazepane-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-(2-methyl-1,4-oxazepane-4-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-(2-methyl-1,4-oxazepane-4-carbonyl)amino]propanoic acid is CC1CN(C(=O)N(C)CC(C)C(=O)O)CCCO1.
What is the InChIKey of 2-methyl-3-[methyl-(2-methyl-1,4-oxazepane-4-carbonyl)amino]propanoic acid?
The InChIKey is YBGRHQMLFAZMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-9(11(15)16)7-13(3)12(17)14-5-4-6-18-10(2)8-14/h9-10H,4-8H2,1-3H3,(H,15,16).
What are the key properties of 2-methyl-3-[methyl-(2-methyl-1,4-oxazepane-4-carbonyl)amino]propanoic acid?
2-methyl-3-[methyl-(2-methyl-1,4-oxazepane-4-carbonyl)amino]propanoic acid has a molecular weight of 258.32 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-(2-methyl-1,4-oxazepane-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 55140571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).