3-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylpropanoic acid

C18H27NO5 — CID 164888535

IUPAC3-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylpropanoic acid
SMILESCOc1ccc(CN(CC(C)(C)C(=O)O)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H27NO5/c1-17(2,3)24-16(22)19(12-18(4,5)15(20)21)11-13-7-9-14(23-6)10-8-13/h7-10H,11-12H2,1-6H3,(H,20,21)
InChIKeyDNQKGEIPOXGJSR-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.54
Rot. Bonds6

About 3-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylpropanoic acid

3-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylpropanoic acid (PubChem CID 164888535) has the molecular formula C18H27NO5 and a molecular weight of 337.42 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylpropanoic acid
PubChem CID164888535
Molecular FormulaC18H27NO5
Molecular Weight337.42 g/mol
Exact Mass337.19
IUPAC Name3-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylpropanoic acid
SMILESCOc1ccc(CN(CC(C)(C)C(=O)O)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H27NO5/c1-17(2,3)24-16(22)19(12-18(4,5)15(20)21)11-13-7-9-14(23-6)10-8-13/h7-10H,11-12H2,1-6H3,(H,20,21)
InChIKeyDNQKGEIPOXGJSR-UHFFFAOYSA-N
XLogP3.54
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-but-3-ynyl-N-[(4-methoxyphenyl)methyl]carbamate
CID 11231573
tert-butyl N-[(5-methoxy-2-methylphenyl)methyl]-N-(2,2,4,4-tetramethyl-3-oxopentyl)carbamate
CID 53360611
2-[[(4-methoxyphenyl)methyl-methylcarbamoyl]amino]-2-methylpropanoic acid
CID 61417680
2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 39422832
2-[(4-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 39379328
tert-butyl N-benzyl-N-(bromomethyl)carbamate
CID 175490279
methyl (2S)-3-[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 68716364
tert-butyl N-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-N-[2-oxo-2-(2-phenylethylamino)ethyl]carbamate
CID 10742955
tert-butyl N-(3-hydroxypropyl)-N-[(4-phenoxyphenyl)methyl]carbamate
CID 167461963
7-(4-methoxyphenyl)-2,2-dimethylheptanoic acid
CID 139937428
4-[[carbamoyl-[(4-methoxyphenyl)methyl]amino]methyl]benzoic acid
CID 67078697
tert-butyl N-benzyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 141074386

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylpropanoic acid (CID 164888535) is 3-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylpropanoic acid is COc1ccc(CN(CC(C)(C)C(=O)O)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylpropanoic acid?
The InChIKey is DNQKGEIPOXGJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO5/c1-17(2,3)24-16(22)19(12-18(4,5)15(20)21)11-13-7-9-14(23-6)10-8-13/h7-10H,11-12H2,1-6H3,(H,20,21).
What are the key properties of 3-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylpropanoic acid?
3-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylpropanoic acid has a molecular weight of 337.42 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 164888535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).