2-(methoxymethyl)-2-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C17H25NO5 — CID 106509443

IUPAC2-(methoxymethyl)-2-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCOCC(CNC(=O)OC(C)(C)C)(C(=O)O)c1ccc(C)cc1
InChIInChI=1S/C17H25NO5/c1-12-6-8-13(9-7-12)17(11-22-5,14(19)20)10-18-15(21)23-16(2,3)4/h6-9H,10-11H2,1-5H3,(H,18,21)(H,19,20)
InChIKeyLOFDPMZOWYAWST-UHFFFAOYSA-N
MW323.39 g/mol
LogP2.49
Rot. Bonds6

About 2-(methoxymethyl)-2-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

2-(methoxymethyl)-2-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 106509443) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is 2-(methoxymethyl)-2-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name2-(methoxymethyl)-2-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID106509443
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Name2-(methoxymethyl)-2-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCOCC(CNC(=O)OC(C)(C)C)(C(=O)O)c1ccc(C)cc1
InChIInChI=1S/C17H25NO5/c1-12-6-8-13(9-7-12)17(11-22-5,14(19)20)10-18-15(21)23-16(2,3)4/h6-9H,10-11H2,1-5H3,(H,18,21)(H,19,20)
InChIKeyLOFDPMZOWYAWST-UHFFFAOYSA-N
XLogP2.49
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(methoxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoic acid
CID 106489417
2-(methoxymethyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid
CID 106487684
methyl 2,2-bis[(4-tert-butylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 44820056
tert-butyl N-[3-(4-methylphenyl)propyl]carbamate
CID 142219168
methyl 2-methyl-2-(4-methylphenyl)propanoate;2-methyl-2-(4-methylphenyl)propanoic acid
CID 160807405
tert-butyl N-(2-hydroxyethyl)carbamate;1-chloro-4-methylbenzene
CID 145267915
tert-butyl N-[2-(4-methylphenoxy)ethyl]carbamate;ethane
CID 153377794
(2S)-3-[(4-methylbenzoyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 59855878
2-methyl-2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]propanoic acid
CID 169468334
2-hydroxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 66174172
(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-phenylpropanoic acid
CID 125456016
tert-butyl N-[2-(4-methylphenyl)sulfonylethyl]carbamate
CID 67213765

Frequently Asked Questions

What is the IUPAC name of 2-(methoxymethyl)-2-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 2-(methoxymethyl)-2-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 106509443) is 2-(methoxymethyl)-2-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 2-(methoxymethyl)-2-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 2-(methoxymethyl)-2-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is COCC(CNC(=O)OC(C)(C)C)(C(=O)O)c1ccc(C)cc1.
What is the InChIKey of 2-(methoxymethyl)-2-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is LOFDPMZOWYAWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5/c1-12-6-8-13(9-7-12)17(11-22-5,14(19)20)10-18-15(21)23-16(2,3)4/h6-9H,10-11H2,1-5H3,(H,18,21)(H,19,20).
What are the key properties of 2-(methoxymethyl)-2-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
2-(methoxymethyl)-2-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 323.39 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethyl)-2-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 106509443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).