2-[methyl-[2-(2-methyl-1,3-benzoxazol-5-yl)ethyl]amino]propanoic acid

C14H18N2O3 — CID 117042052

IUPAC2-[methyl-[2-(2-methyl-1,3-benzoxazol-5-yl)ethyl]amino]propanoic acid
SMILESCc1nc2cc(CCN(C)C(C)C(=O)O)ccc2o1
InChIInChI=1S/C14H18N2O3/c1-9(14(17)18)16(3)7-6-11-4-5-13-12(8-11)15-10(2)19-13/h4-5,8-9H,6-7H2,1-3H3,(H,17,18)
InChIKeyIWTAPPGTZDYQFV-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.08
Rot. Bonds5

About 2-[methyl-[2-(2-methyl-1,3-benzoxazol-5-yl)ethyl]amino]propanoic acid

2-[methyl-[2-(2-methyl-1,3-benzoxazol-5-yl)ethyl]amino]propanoic acid (PubChem CID 117042052) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-[methyl-[2-(2-methyl-1,3-benzoxazol-5-yl)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[methyl-[2-(2-methyl-1,3-benzoxazol-5-yl)ethyl]amino]propanoic acid
PubChem CID117042052
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name2-[methyl-[2-(2-methyl-1,3-benzoxazol-5-yl)ethyl]amino]propanoic acid
SMILESCc1nc2cc(CCN(C)C(C)C(=O)O)ccc2o1
InChIInChI=1S/C14H18N2O3/c1-9(14(17)18)16(3)7-6-11-4-5-13-12(8-11)15-10(2)19-13/h4-5,8-9H,6-7H2,1-3H3,(H,17,18)
InChIKeyIWTAPPGTZDYQFV-UHFFFAOYSA-N
XLogP2.08
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[methyl-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]amino]propanoic acid
CID 117042047
3-[methyl-[2-(2-methyl-1,3-benzoxazol-5-yl)ethyl]amino]propanoic acid
CID 112519384
N-methyl-N-[2-(2-methyl-1,3-benzoxazol-5-yl)ethyl]acetamide
CID 115191348
N-ethyl-N-methyl-2-(2-methyl-1,3-benzoxazol-5-yl)ethanamine
CID 115259635
methyl-[(2-methyl-1,3-benzoxazol-5-yl)methyl]carbamic acid
CID 115171032
2-(2-methyl-1,3-benzoxazol-5-yl)acetic acid
CID 1478196
N-(hydrazinylmethyl)-N-methyl-2-(2-methyl-1,3-benzoxazol-5-yl)ethanamine
CID 115261332
4-[methyl-[(2-methyl-1,3-benzoxazol-5-yl)methyl]amino]butanoic acid
CID 115218677
N-[2-(dimethylamino)ethyl]-3-(2-methyl-1,3-benzoxazol-5-yl)propanamide
CID 110390565
2-[methyl-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]amino]acetic acid
CID 82383516
2-(2-methyl-1,3-benzoxazol-5-yl)-N-propan-2-ylacetamide
CID 110773772
2-amino-N-methyl-3-(2-methyl-1,3-benzoxazol-5-yl)propanehydrazide
CID 116849128

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-(2-methyl-1,3-benzoxazol-5-yl)ethyl]amino]propanoic acid?
The IUPAC name of 2-[methyl-[2-(2-methyl-1,3-benzoxazol-5-yl)ethyl]amino]propanoic acid (CID 117042052) is 2-[methyl-[2-(2-methyl-1,3-benzoxazol-5-yl)ethyl]amino]propanoic acid.
What is the SMILES notation for 2-[methyl-[2-(2-methyl-1,3-benzoxazol-5-yl)ethyl]amino]propanoic acid?
The canonical SMILES for 2-[methyl-[2-(2-methyl-1,3-benzoxazol-5-yl)ethyl]amino]propanoic acid is Cc1nc2cc(CCN(C)C(C)C(=O)O)ccc2o1.
What is the InChIKey of 2-[methyl-[2-(2-methyl-1,3-benzoxazol-5-yl)ethyl]amino]propanoic acid?
The InChIKey is IWTAPPGTZDYQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-9(14(17)18)16(3)7-6-11-4-5-13-12(8-11)15-10(2)19-13/h4-5,8-9H,6-7H2,1-3H3,(H,17,18).
What are the key properties of 2-[methyl-[2-(2-methyl-1,3-benzoxazol-5-yl)ethyl]amino]propanoic acid?
2-[methyl-[2-(2-methyl-1,3-benzoxazol-5-yl)ethyl]amino]propanoic acid has a molecular weight of 262.31 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-(2-methyl-1,3-benzoxazol-5-yl)ethyl]amino]propanoic acid is sourced from PubChem (CID 117042052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).