2-[(4-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

C15H21NO4 — CID 39379328

IUPAC2-[(4-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCc1ccc(CN(CC(=O)O)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C15H21NO4/c1-11-5-7-12(8-6-11)9-16(10-13(17)18)14(19)20-15(2,3)4/h5-8H,9-10H2,1-4H3,(H,17,18)
InChIKeyDBNUPXHSUBTKNY-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.82
Rot. Bonds4

About 2-[(4-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

2-[(4-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (PubChem CID 39379328) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
PubChem CID39379328
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-[(4-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCc1ccc(CN(CC(=O)O)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C15H21NO4/c1-11-5-7-12(8-6-11)9-16(10-13(17)18)14(19)20-15(2,3)4/h5-8H,9-10H2,1-4H3,(H,17,18)
InChIKeyDBNUPXHSUBTKNY-UHFFFAOYSA-N
XLogP2.82
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 39422832
tert-butyl N-[(4-methylphenyl)methyl]-N-trimethylsilylcarbamate
CID 102250527
tert-butyl N-benzyl-N-(bromomethyl)carbamate
CID 175490279
2-[methyl-[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]methyl]amino]acetic acid
CID 89485002
tert-butyl N-benzyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 141074386
2-[(2,4-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 176575788
tert-butyl N-benzyl-N-(2-oxohex-5-ynyl)carbamate
CID 165471220
5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 22006392
[4-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(triphenylphosphaniumylmethyl)phenyl]methyl]amino]methyl]phenyl]methyl-triphenylphosphanium
CID 102024480
2-[4-[[2-(2,6-dichlorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]acetic acid
CID 67165981
tert-butyl N-benzyl-N-(6-methyl-2-oxohept-5-enyl)carbamate
CID 165468171
tert-butyl N-[(Z)-2-(benzenesulfonyl)but-2-enyl]-N-benzylcarbamate
CID 10621089

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The IUPAC name of 2-[(4-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (CID 39379328) is 2-[(4-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.
What is the SMILES notation for 2-[(4-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The canonical SMILES for 2-[(4-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is Cc1ccc(CN(CC(=O)O)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The InChIKey is DBNUPXHSUBTKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-11-5-7-12(8-6-11)9-16(10-13(17)18)14(19)20-15(2,3)4/h5-8H,9-10H2,1-4H3,(H,17,18).
What are the key properties of 2-[(4-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
2-[(4-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid has a molecular weight of 279.34 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is sourced from PubChem (CID 39379328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).