2-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]propanoic acid

C16H24N2O4 — CID 107242371

IUPAC2-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]propanoic acid
SMILESCC(Nc1ccccc1CN(C)C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C16H24N2O4/c1-11(14(19)20)17-13-9-7-6-8-12(13)10-18(5)15(21)22-16(2,3)4/h6-9,11,17H,10H2,1-5H3,(H,19,20)
InChIKeyPJBSXUSBDZLOLJ-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.94
Rot. Bonds5

About 2-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]propanoic acid

2-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]propanoic acid (PubChem CID 107242371) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is 2-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]propanoic acid.

Molecular Properties

Compound Name2-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]propanoic acid
PubChem CID107242371
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name2-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]propanoic acid
SMILESCC(Nc1ccccc1CN(C)C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C16H24N2O4/c1-11(14(19)20)17-13-9-7-6-8-12(13)10-18(5)15(21)22-16(2,3)4/h6-9,11,17H,10H2,1-5H3,(H,19,20)
InChIKeyPJBSXUSBDZLOLJ-UHFFFAOYSA-N
XLogP2.94
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]propanoic acid with MolForge

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Related Compounds

tert-butyl N-[[2-[(3-hydroxy-3-methylbutan-2-yl)amino]phenyl]methyl]-N-methylcarbamate
CID 107242385
tert-butyl N-[[2-(3-methoxybutan-2-ylamino)phenyl]methyl]-N-methylcarbamate
CID 103936279
tert-butyl N-methyl-N-[[2-(4-methylpentanoylamino)phenyl]methyl]carbamate
CID 60595393
tert-butyl N-[[2-(2,4-dimethylpentylamino)phenyl]methyl]-N-methylcarbamate
CID 114200705
tert-butyl N-[[2-(2-ethylbutylamino)phenyl]methyl]-N-methylcarbamate
CID 107242386
2-[2-(aminomethyl)anilino]propanoic acid
CID 67615589
tert-butyl N-methyl-N-[[2-(1,3-thiazol-5-ylmethylamino)phenyl]methyl]carbamate
CID 103818744
tert-butyl N-methyl-N-[[2-(oxolan-3-ylamino)phenyl]methyl]carbamate
CID 103892825
tert-butyl N-ethyl-N-[[2-(pentan-2-ylamino)phenyl]methyl]carbamate
CID 107242570
tert-butyl N-[(3-amino-2-hydroxyphenyl)methyl]-N-methylcarbamate
CID 169243691
2-[acetyl-[[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl]amino]acetic acid
CID 158273995
2-(2-prop-2-enylanilino)propanoic acid
CID 12657922

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]propanoic acid?
The IUPAC name of 2-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]propanoic acid (CID 107242371) is 2-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]propanoic acid.
What is the SMILES notation for 2-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]propanoic acid?
The canonical SMILES for 2-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]propanoic acid is CC(Nc1ccccc1CN(C)C(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]propanoic acid?
The InChIKey is PJBSXUSBDZLOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-11(14(19)20)17-13-9-7-6-8-12(13)10-18(5)15(21)22-16(2,3)4/h6-9,11,17H,10H2,1-5H3,(H,19,20).
What are the key properties of 2-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]propanoic acid?
2-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]propanoic acid has a molecular weight of 308.38 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]propanoic acid is sourced from PubChem (CID 107242371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).