2-[1,2-benzoxazol-3-ylmethylsulfonyl(2-methylpropyl)amino]acetic acid

C14H18N2O5S — CID 154745024

IUPAC2-[1,2-benzoxazol-3-ylmethylsulfonyl(2-methylpropyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)S(=O)(=O)Cc1noc2ccccc12
InChIInChI=1S/C14H18N2O5S/c1-10(2)7-16(8-14(17)18)22(19,20)9-12-11-5-3-4-6-13(11)21-15-12/h3-6,10H,7-9H2,1-2H3,(H,17,18)
InChIKeyQYJLNTWYVLIVBU-UHFFFAOYSA-N
MW326.37 g/mol
LogP1.70
Rot. Bonds7

About 2-[1,2-benzoxazol-3-ylmethylsulfonyl(2-methylpropyl)amino]acetic acid

2-[1,2-benzoxazol-3-ylmethylsulfonyl(2-methylpropyl)amino]acetic acid (PubChem CID 154745024) has the molecular formula C14H18N2O5S and a molecular weight of 326.37 g/mol. Its IUPAC name is 2-[1,2-benzoxazol-3-ylmethylsulfonyl(2-methylpropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[1,2-benzoxazol-3-ylmethylsulfonyl(2-methylpropyl)amino]acetic acid
PubChem CID154745024
Molecular FormulaC14H18N2O5S
Molecular Weight326.37 g/mol
Exact Mass326.09
IUPAC Name2-[1,2-benzoxazol-3-ylmethylsulfonyl(2-methylpropyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)S(=O)(=O)Cc1noc2ccccc12
InChIInChI=1S/C14H18N2O5S/c1-10(2)7-16(8-14(17)18)22(19,20)9-12-11-5-3-4-6-13(11)21-15-12/h3-6,10H,7-9H2,1-2H3,(H,17,18)
InChIKeyQYJLNTWYVLIVBU-UHFFFAOYSA-N
XLogP1.70
TPSA100.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(1,2-benzoxazol-3-yl)acetyl]-butan-2-ylamino]acetic acid
CID 60828052
2-[[2-(1,2-benzoxazol-3-yl)acetyl]-ethylamino]acetic acid
CID 54901072
3-(2-methylpropyl)-1,2-benzoxazole
CID 20826787
1,2-benzoxazol-3-ylmethylsulfonylurea
CID 12507017
2-(1,2-benzoxazol-3-yl)-N-(2-hydroxyethyl)-N-propan-2-ylacetamide
CID 43572973
1-(1,2-benzoxazol-3-yl)-N-ethylmethanesulfonamide;ethane
CID 144673526
2-[[3-(1,2-benzoxazol-3-ylmethylsulfonylamino)cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122071915
2-(1,2-benzoxazol-3-yl)-N-propan-2-ylacetamide
CID 15167155
2-(1,2-benzoxazol-3-yl)-N-(3-hydroxypropyl)-N-propan-2-ylacetamide
CID 61039197
1-[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]ethanone
CID 90624533
3-[[2-(1,2-benzoxazol-3-yl)acetyl]-methylamino]propanoic acid
CID 60988386
2-(1,2-benzoxazol-3-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 40647246

Frequently Asked Questions

What is the IUPAC name of 2-[1,2-benzoxazol-3-ylmethylsulfonyl(2-methylpropyl)amino]acetic acid?
The IUPAC name of 2-[1,2-benzoxazol-3-ylmethylsulfonyl(2-methylpropyl)amino]acetic acid (CID 154745024) is 2-[1,2-benzoxazol-3-ylmethylsulfonyl(2-methylpropyl)amino]acetic acid.
What is the SMILES notation for 2-[1,2-benzoxazol-3-ylmethylsulfonyl(2-methylpropyl)amino]acetic acid?
The canonical SMILES for 2-[1,2-benzoxazol-3-ylmethylsulfonyl(2-methylpropyl)amino]acetic acid is CC(C)CN(CC(=O)O)S(=O)(=O)Cc1noc2ccccc12.
What is the InChIKey of 2-[1,2-benzoxazol-3-ylmethylsulfonyl(2-methylpropyl)amino]acetic acid?
The InChIKey is QYJLNTWYVLIVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5S/c1-10(2)7-16(8-14(17)18)22(19,20)9-12-11-5-3-4-6-13(11)21-15-12/h3-6,10H,7-9H2,1-2H3,(H,17,18).
What are the key properties of 2-[1,2-benzoxazol-3-ylmethylsulfonyl(2-methylpropyl)amino]acetic acid?
2-[1,2-benzoxazol-3-ylmethylsulfonyl(2-methylpropyl)amino]acetic acid has a molecular weight of 326.37 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,2-benzoxazol-3-ylmethylsulfonyl(2-methylpropyl)amino]acetic acid is sourced from PubChem (CID 154745024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).