2-[(4-acetyloxy-3-methoxyphenyl)methoxycarbonylamino]acetic acid

C13H15NO7 — CID 123520978

IUPAC2-[(4-acetyloxy-3-methoxyphenyl)methoxycarbonylamino]acetic acid
SMILESCOc1cc(COC(=O)NCC(=O)O)ccc1OC(C)=O
InChIInChI=1S/C13H15NO7/c1-8(15)21-10-4-3-9(5-11(10)19-2)7-20-13(18)14-6-12(16)17/h3-5H,6-7H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyLCIJMNHGBKVLMP-UHFFFAOYSA-N
MW297.26 g/mol
LogP0.93
Rot. Bonds6

About 2-[(4-acetyloxy-3-methoxyphenyl)methoxycarbonylamino]acetic acid

2-[(4-acetyloxy-3-methoxyphenyl)methoxycarbonylamino]acetic acid (PubChem CID 123520978) has the molecular formula C13H15NO7 and a molecular weight of 297.26 g/mol. Its IUPAC name is 2-[(4-acetyloxy-3-methoxyphenyl)methoxycarbonylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-acetyloxy-3-methoxyphenyl)methoxycarbonylamino]acetic acid
PubChem CID123520978
Molecular FormulaC13H15NO7
Molecular Weight297.26 g/mol
Exact Mass297.08
IUPAC Name2-[(4-acetyloxy-3-methoxyphenyl)methoxycarbonylamino]acetic acid
SMILESCOc1cc(COC(=O)NCC(=O)O)ccc1OC(C)=O
InChIInChI=1S/C13H15NO7/c1-8(15)21-10-4-3-9(5-11(10)19-2)7-20-13(18)14-6-12(16)17/h3-5H,6-7H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyLCIJMNHGBKVLMP-UHFFFAOYSA-N
XLogP0.93
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.26
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-[(4-acetyloxyphenyl)methoxycarbonylamino]acetic acid
CID 86217606
methyl 2-(4-acetyloxy-3-methoxyphenyl)acetate
CID 586458
(4-ethyl-2-methoxyphenyl) acetate;propane
CID 160615709
2-[(4-ethylphenyl)methoxycarbonylamino]acetic acid
CID 95452896
methyl 3-(4-acetyloxy-3-methoxyphenyl)-2-aminopropanoate
CID 170883282
acetamide;2-(phenylmethoxycarbonylamino)acetic acid
CID 142382396
2-[(2-methoxyphenyl)methoxycarbonylamino]acetic acid
CID 95454152
acetic acid;(2-methoxy-4-prop-2-enylphenyl) acetate
CID 159570421
(2-methoxy-4-prop-2-ynylphenyl) acetate
CID 101260759
(3,4-dimethoxyphenyl)methyl N-[4-[[4-[(3,4-dimethoxyphenyl)methoxycarbonylamino]phenyl]methyl]phenyl]carbamate
CID 43835656
(4-nitrophenyl)methyl N-[(3,4-dimethoxyphenyl)methyl]carbamate
CID 4064527
[4-[[amino-[[3-methoxy-4-(3-sulfanylpropanoyloxy)phenyl]methoxycarbonylamino]methyl]carbamoyloxymethyl]-2-methoxyphenyl] 3-sulfanylpropanoate
CID 58350591

Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetyloxy-3-methoxyphenyl)methoxycarbonylamino]acetic acid?
The IUPAC name of 2-[(4-acetyloxy-3-methoxyphenyl)methoxycarbonylamino]acetic acid (CID 123520978) is 2-[(4-acetyloxy-3-methoxyphenyl)methoxycarbonylamino]acetic acid.
What is the SMILES notation for 2-[(4-acetyloxy-3-methoxyphenyl)methoxycarbonylamino]acetic acid?
The canonical SMILES for 2-[(4-acetyloxy-3-methoxyphenyl)methoxycarbonylamino]acetic acid is COc1cc(COC(=O)NCC(=O)O)ccc1OC(C)=O.
What is the InChIKey of 2-[(4-acetyloxy-3-methoxyphenyl)methoxycarbonylamino]acetic acid?
The InChIKey is LCIJMNHGBKVLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO7/c1-8(15)21-10-4-3-9(5-11(10)19-2)7-20-13(18)14-6-12(16)17/h3-5H,6-7H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 2-[(4-acetyloxy-3-methoxyphenyl)methoxycarbonylamino]acetic acid?
2-[(4-acetyloxy-3-methoxyphenyl)methoxycarbonylamino]acetic acid has a molecular weight of 297.26 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetyloxy-3-methoxyphenyl)methoxycarbonylamino]acetic acid is sourced from PubChem (CID 123520978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).