2-[4-[2-amino-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]phenyl]acetic acid

C16H21NO6 — CID 57082417

IUPAC2-[4-[2-amino-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]phenyl]acetic acid
SMILESCOC(=O)C(N)(C(=O)OC(C)(C)C)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C16H21NO6/c1-15(2,3)23-14(21)16(17,13(20)22-4)11-7-5-10(6-8-11)9-12(18)19/h5-8H,9,17H2,1-4H3,(H,18,19)
InChIKeyYOIDRNCXEBDRIR-UHFFFAOYSA-N
MW323.35 g/mol
LogP0.98
Rot. Bonds5

About 2-[4-[2-amino-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]phenyl]acetic acid

2-[4-[2-amino-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]phenyl]acetic acid (PubChem CID 57082417) has the molecular formula C16H21NO6 and a molecular weight of 323.35 g/mol. Its IUPAC name is 2-[4-[2-amino-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-amino-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]phenyl]acetic acid
PubChem CID57082417
Molecular FormulaC16H21NO6
Molecular Weight323.35 g/mol
Exact Mass323.14
IUPAC Name2-[4-[2-amino-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]phenyl]acetic acid
SMILESCOC(=O)C(N)(C(=O)OC(C)(C)C)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C16H21NO6/c1-15(2,3)23-14(21)16(17,13(20)22-4)11-7-5-10(6-8-11)9-12(18)19/h5-8H,9,17H2,1-4H3,(H,18,19)
InChIKeyYOIDRNCXEBDRIR-UHFFFAOYSA-N
XLogP0.98
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[4-[2-amino-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]phenyl]acetic acid with MolForge

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Related Compounds

3-O-tert-butyl 1-O-methyl 2-amino-2-(4-hydroxyphenyl)propanedioate
CID 68717374
2-[4-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]acetic acid;N-propan-2-ylpropan-2-amine
CID 170167233
2-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]acetic acid
CID 69115403
tert-butyl (2S)-2-amino-3-(4-tert-butylphenyl)-2-methylpropanoate
CID 101249445
(2S)-2-amino-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 97304467
2-(4-acetamidophenyl)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 68620555
3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-[(4-aminophenyl)methyl]propanedioate
CID 175471654
2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]acetic acid
CID 115046288
(2R)-2-amino-3-methoxy-3-oxo-2-phenylpropanoic acid
CID 66823925
2-[4-[[(2-methylpropan-2-yl)oxyamino]methyl]phenyl]acetic acid
CID 103261398
2-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl]phenyl]acetic acid
CID 14629036
2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]acetic acid
CID 10730397

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-amino-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[2-amino-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]phenyl]acetic acid (CID 57082417) is 2-[4-[2-amino-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[2-amino-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[2-amino-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]phenyl]acetic acid is COC(=O)C(N)(C(=O)OC(C)(C)C)c1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[2-amino-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]phenyl]acetic acid?
The InChIKey is YOIDRNCXEBDRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO6/c1-15(2,3)23-14(21)16(17,13(20)22-4)11-7-5-10(6-8-11)9-12(18)19/h5-8H,9,17H2,1-4H3,(H,18,19).
What are the key properties of 2-[4-[2-amino-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]phenyl]acetic acid?
2-[4-[2-amino-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]phenyl]acetic acid has a molecular weight of 323.35 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-amino-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]phenyl]acetic acid is sourced from PubChem (CID 57082417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).