2-amino-5-[2-(4-amino-3-formyloxyphenyl)propan-2-yl]benzoic acid

C17H18N2O4 — CID 177294824

IUPAC2-amino-5-[2-(4-amino-3-formyloxyphenyl)propan-2-yl]benzoic acid
SMILESCC(C)(c1ccc(N)c(OC=O)c1)c1ccc(N)c(C(=O)O)c1
InChIInChI=1S/C17H18N2O4/c1-17(2,10-3-5-13(18)12(7-10)16(21)22)11-4-6-14(19)15(8-11)23-9-20/h3-9H,18-19H2,1-2H3,(H,21,22)
InChIKeyUXPKTVZOXMBPAR-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.41
Rot. Bonds5

About 2-amino-5-[2-(4-amino-3-formyloxyphenyl)propan-2-yl]benzoic acid

2-amino-5-[2-(4-amino-3-formyloxyphenyl)propan-2-yl]benzoic acid (PubChem CID 177294824) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 2-amino-5-[2-(4-amino-3-formyloxyphenyl)propan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-amino-5-[2-(4-amino-3-formyloxyphenyl)propan-2-yl]benzoic acid
PubChem CID177294824
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name2-amino-5-[2-(4-amino-3-formyloxyphenyl)propan-2-yl]benzoic acid
SMILESCC(C)(c1ccc(N)c(OC=O)c1)c1ccc(N)c(C(=O)O)c1
InChIInChI=1S/C17H18N2O4/c1-17(2,10-3-5-13(18)12(7-10)16(21)22)11-4-6-14(19)15(8-11)23-9-20/h3-9H,18-19H2,1-2H3,(H,21,22)
InChIKeyUXPKTVZOXMBPAR-UHFFFAOYSA-N
XLogP2.41
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-[(4-amino-3-formyloxyphenyl)methyl]-2-methylbenzoic acid
CID 157363776
3-amino-4-formyloxybenzoic acid
CID 58574302
[4-[2-(3,4-dimethylphenyl)propan-2-yl]-2-methylphenyl] formate
CID 89375089
4-[2-(4-carboxy-3-methylphenyl)propan-2-yl]-2-methylbenzoic acid
CID 67542151
1,2-bis(2-amino-5-tert-butylphenyl)ethane-1,2-dione
CID 141464384
2-amino-5-[2-(4-amino-3-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid;2-amino-5-[(4-amino-3-carboxyphenyl)methyl]benzoic acid;2-amino-5-[2-(4-amino-3-carboxyphenyl)propan-2-yl]benzoic acid;3,5-diaminobenzoic acid
CID 161341723
1-(2-amino-5-tert-butylphenyl)ethanone
CID 83988010
5-[2-[4-[[4-(4-aminophenoxy)phenyl]carbamoyl]-3-formyloxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]benzoic acid
CID 135299312
[2-acetyloxy-4-[2-(3,4-diacetyloxyphenyl)propan-2-yl]phenyl] acetate
CID 164830284
4-[2-(4-carboxy-3-ethenylphenyl)propan-2-yl]-2-ethenylbenzoic acid
CID 139981573
2-amino-5-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid
CID 68729485
4-amino-6-[tert-butyl(dimethyl)silyl]oxybenzene-1,3-dicarboxylic acid
CID 167716868

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-(4-amino-3-formyloxyphenyl)propan-2-yl]benzoic acid?
The IUPAC name of 2-amino-5-[2-(4-amino-3-formyloxyphenyl)propan-2-yl]benzoic acid (CID 177294824) is 2-amino-5-[2-(4-amino-3-formyloxyphenyl)propan-2-yl]benzoic acid.
What is the SMILES notation for 2-amino-5-[2-(4-amino-3-formyloxyphenyl)propan-2-yl]benzoic acid?
The canonical SMILES for 2-amino-5-[2-(4-amino-3-formyloxyphenyl)propan-2-yl]benzoic acid is CC(C)(c1ccc(N)c(OC=O)c1)c1ccc(N)c(C(=O)O)c1.
What is the InChIKey of 2-amino-5-[2-(4-amino-3-formyloxyphenyl)propan-2-yl]benzoic acid?
The InChIKey is UXPKTVZOXMBPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-17(2,10-3-5-13(18)12(7-10)16(21)22)11-4-6-14(19)15(8-11)23-9-20/h3-9H,18-19H2,1-2H3,(H,21,22).
What are the key properties of 2-amino-5-[2-(4-amino-3-formyloxyphenyl)propan-2-yl]benzoic acid?
2-amino-5-[2-(4-amino-3-formyloxyphenyl)propan-2-yl]benzoic acid has a molecular weight of 314.34 g/mol, XLogP of 2.41, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-(4-amino-3-formyloxyphenyl)propan-2-yl]benzoic acid is sourced from PubChem (CID 177294824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).