(2-amino-3-methoxyphenyl)methyl formate;ethane;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid

C26H40N2O7 — CID 123505994

IUPAC(2-amino-3-methoxyphenyl)methyl formate;ethane;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
SMILESCC.CC.COc1cccc(COC=O)c1N.Cc1cccc(C(=O)O)c1NC(=O)OC(C)(C)C
InChIInChI=1S/C13H17NO4.C9H11NO3.2C2H6/c1-8-6-5-7-9(11(15)16)10(8)14-12(17)18-13(2,3)4;1-12-8-4-2-3-7(9(8)10)5-13-6-11;2*1-2/h5-7H,1-4H3,(H,14,17)(H,15,16);2-4,6H,5,10H2,1H3;2*1-2H3
InChIKeyZEXSPSUNWHKXTB-UHFFFAOYSA-N
MW492.61 g/mol
LogP6.04
Rot. Bonds6

About (2-amino-3-methoxyphenyl)methyl formate;ethane;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid

(2-amino-3-methoxyphenyl)methyl formate;ethane;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid (PubChem CID 123505994) has the molecular formula C26H40N2O7 and a molecular weight of 492.61 g/mol. Its IUPAC name is (2-amino-3-methoxyphenyl)methyl formate;ethane;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid.

Molecular Properties

Compound Name(2-amino-3-methoxyphenyl)methyl formate;ethane;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
PubChem CID123505994
Molecular FormulaC26H40N2O7
Molecular Weight492.61 g/mol
Exact Mass492.28
IUPAC Name(2-amino-3-methoxyphenyl)methyl formate;ethane;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
SMILESCC.CC.COc1cccc(COC=O)c1N.Cc1cccc(C(=O)O)c1NC(=O)OC(C)(C)C
InChIInChI=1S/C13H17NO4.C9H11NO3.2C2H6/c1-8-6-5-7-9(11(15)16)10(8)14-12(17)18-13(2,3)4;1-12-8-4-2-3-7(9(8)10)5-13-6-11;2*1-2/h5-7H,1-4H3,(H,14,17)(H,15,16);2-4,6H,5,10H2,1H3;2*1-2H3
InChIKeyZEXSPSUNWHKXTB-UHFFFAOYSA-N
XLogP6.04
TPSA137.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.61
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2-amino-3-methoxyphenyl)methyl formate;ethane;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

ethane;3-methoxy-2-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]benzoic acid
CID 91202780
tert-butyl N-[2-methoxy-6-(2-oxopropyl)phenyl]carbamate
CID 175297517
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)benzoic acid
CID 15033884
3-methoxy-2-(2,2,2-trichloroethoxycarbonylamino)benzoic acid
CID 22046696
tert-butyl N-(2-amino-3-methylphenyl)carbamate
CID 76849218
carbamic acid;3-methyl-2-(3-phenylprop-2-enoxycarbonylamino)benzoic acid
CID 69031457
3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 2757215
2-[(2-aminoacetyl)amino]-3-methylbenzoic acid
CID 69328399
3-methyl-2-[(2-methylphenyl)methylamino]benzoic acid
CID 107111894
tert-butyl N-(2-methyl-6-propan-2-ylphenyl)carbamate
CID 65142644
2-amino-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 80688637
2-amino-1-(2-amino-3-methoxyphenyl)ethanone
CID 105438693

Frequently Asked Questions

What is the IUPAC name of (2-amino-3-methoxyphenyl)methyl formate;ethane;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid?
The IUPAC name of (2-amino-3-methoxyphenyl)methyl formate;ethane;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid (CID 123505994) is (2-amino-3-methoxyphenyl)methyl formate;ethane;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid.
What is the SMILES notation for (2-amino-3-methoxyphenyl)methyl formate;ethane;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid?
The canonical SMILES for (2-amino-3-methoxyphenyl)methyl formate;ethane;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid is CC.CC.COc1cccc(COC=O)c1N.Cc1cccc(C(=O)O)c1NC(=O)OC(C)(C)C.
What is the InChIKey of (2-amino-3-methoxyphenyl)methyl formate;ethane;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid?
The InChIKey is ZEXSPSUNWHKXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4.C9H11NO3.2C2H6/c1-8-6-5-7-9(11(15)16)10(8)14-12(17)18-13(2,3)4;1-12-8-4-2-3-7(9(8)10)5-13-6-11;2*1-2/h5-7H,1-4H3,(H,14,17)(H,15,16);2-4,6H,5,10H2,1H3;2*1-2H3.
What are the key properties of (2-amino-3-methoxyphenyl)methyl formate;ethane;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid?
(2-amino-3-methoxyphenyl)methyl formate;ethane;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid has a molecular weight of 492.61 g/mol, XLogP of 6.04, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3-methoxyphenyl)methyl formate;ethane;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid is sourced from PubChem (CID 123505994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).