2,2-dimethyl-3-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]propanoic acid

C14H18N2O3 — CID 115136508

IUPAC2,2-dimethyl-3-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]propanoic acid
SMILESCc1nc2ccc(N(C)CC(C)(C)C(=O)O)cc2o1
InChIInChI=1S/C14H18N2O3/c1-9-15-11-6-5-10(7-12(11)19-9)16(4)8-14(2,3)13(17)18/h5-7H,8H2,1-4H3,(H,17,18)
InChIKeyBMRPICLBEAIEKY-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.68
Rot. Bonds4

About 2,2-dimethyl-3-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]propanoic acid

2,2-dimethyl-3-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]propanoic acid (PubChem CID 115136508) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2,2-dimethyl-3-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]propanoic acid
PubChem CID115136508
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name2,2-dimethyl-3-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]propanoic acid
SMILESCc1nc2ccc(N(C)CC(C)(C)C(=O)O)cc2o1
InChIInChI=1S/C14H18N2O3/c1-9-15-11-6-5-10(7-12(11)19-9)16(4)8-14(2,3)13(17)18/h5-7H,8H2,1-4H3,(H,17,18)
InChIKeyBMRPICLBEAIEKY-UHFFFAOYSA-N
XLogP2.68
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115242854
[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]methanethiol
CID 115227813
5-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]pentan-2-one
CID 115236387
methyl 3-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]propanoate
CID 115232332
2-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]acetonitrile
CID 115130898
2,2-dimethyl-3-(2-methyl-1,3-benzoxazol-6-yl)-3-oxopropanoic acid
CID 116918123
3-N,3-dimethyl-3-N-(2-methyl-1,3-benzoxazol-6-yl)butane-1,3-diamine
CID 115134610
4-hydroxy-N-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)butanamide
CID 115162920
N-ethyl-N-(2-methyl-1,3-benzoxazol-6-yl)benzamide
CID 175868815
2,2-dimethyl-3-[(2-methyl-1,3-benzoxazol-6-yl)amino]-3-oxopropanoic acid
CID 115163948
2-[methyl-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]amino]acetic acid
CID 82383516
2-bromo-N-ethyl-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide
CID 166505833

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]propanoic acid (CID 115136508) is 2,2-dimethyl-3-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]propanoic acid is Cc1nc2ccc(N(C)CC(C)(C)C(=O)O)cc2o1.
What is the InChIKey of 2,2-dimethyl-3-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]propanoic acid?
The InChIKey is BMRPICLBEAIEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-9-15-11-6-5-10(7-12(11)19-9)16(4)8-14(2,3)13(17)18/h5-7H,8H2,1-4H3,(H,17,18).
What are the key properties of 2,2-dimethyl-3-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]propanoic acid?
2,2-dimethyl-3-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]propanoic acid has a molecular weight of 262.31 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]propanoic acid is sourced from PubChem (CID 115136508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).