2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,3,4-trimethoxy-6-methylphenyl)acetic acid

C17H25NO7 — CID 22309187

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,3,4-trimethoxy-6-methylphenyl)acetic acid
SMILESCOc1cc(C)c(C(NC(=O)OC(C)(C)C)C(=O)O)c(OC)c1OC
InChIInChI=1S/C17H25NO7/c1-9-8-10(22-5)13(23-6)14(24-7)11(9)12(15(19)20)18-16(21)25-17(2,3)4/h8,12H,1-7H3,(H,18,21)(H,19,20)
InChIKeyPERLNPQTRGRPFU-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.67
Rot. Bonds6

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,3,4-trimethoxy-6-methylphenyl)acetic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,3,4-trimethoxy-6-methylphenyl)acetic acid (PubChem CID 22309187) has the molecular formula C17H25NO7 and a molecular weight of 355.39 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,3,4-trimethoxy-6-methylphenyl)acetic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,3,4-trimethoxy-6-methylphenyl)acetic acid
PubChem CID22309187
Molecular FormulaC17H25NO7
Molecular Weight355.39 g/mol
Exact Mass355.16
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,3,4-trimethoxy-6-methylphenyl)acetic acid
SMILESCOc1cc(C)c(C(NC(=O)OC(C)(C)C)C(=O)O)c(OC)c1OC
InChIInChI=1S/C17H25NO7/c1-9-8-10(22-5)13(23-6)14(24-7)11(9)12(15(19)20)18-16(21)25-17(2,3)4/h8,12H,1-7H3,(H,18,21)(H,19,20)
InChIKeyPERLNPQTRGRPFU-UHFFFAOYSA-N
XLogP2.67
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[4-methoxy-3,5-di(propan-2-yloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 102330677
2-amino-2-(2,3,4-trimethoxy-6-methylphenyl)acetic acid
CID 22309144
2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 64975087
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid;hydrochloride
CID 13017724
2-(3-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-methylsulfanylphenyl)acetic acid
CID 141224510
2-(5-methylfuran-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 116860991
(2S)-2-(2-methoxy-4-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 99737404
(3R)-3-(4-methoxy-3-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103667597
2-(7-fluoro-2-methoxyquinolin-8-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 158814860
(2S)-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 167311443
2-(2-chloro-3,4-dimethoxy-6-methylphenyl)propanoic acid
CID 117400482
(2S)-2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;(2R)-2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 159251854

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,3,4-trimethoxy-6-methylphenyl)acetic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,3,4-trimethoxy-6-methylphenyl)acetic acid (CID 22309187) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,3,4-trimethoxy-6-methylphenyl)acetic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,3,4-trimethoxy-6-methylphenyl)acetic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,3,4-trimethoxy-6-methylphenyl)acetic acid is COc1cc(C)c(C(NC(=O)OC(C)(C)C)C(=O)O)c(OC)c1OC.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,3,4-trimethoxy-6-methylphenyl)acetic acid?
The InChIKey is PERLNPQTRGRPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO7/c1-9-8-10(22-5)13(23-6)14(24-7)11(9)12(15(19)20)18-16(21)25-17(2,3)4/h8,12H,1-7H3,(H,18,21)(H,19,20).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,3,4-trimethoxy-6-methylphenyl)acetic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,3,4-trimethoxy-6-methylphenyl)acetic acid has a molecular weight of 355.39 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,3,4-trimethoxy-6-methylphenyl)acetic acid is sourced from PubChem (CID 22309187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).