2-amino-4-[2-(3-amino-4-carboxyphenyl)propyl]benzoic acid

C17H18N2O4 — CID 172783292

IUPAC2-amino-4-[2-(3-amino-4-carboxyphenyl)propyl]benzoic acid
SMILESCC(Cc1ccc(C(=O)O)c(N)c1)c1ccc(C(=O)O)c(N)c1
InChIInChI=1S/C17H18N2O4/c1-9(11-3-5-13(17(22)23)15(19)8-11)6-10-2-4-12(16(20)21)14(18)7-10/h2-5,7-9H,6,18-19H2,1H3,(H,20,21)(H,22,23)
InChIKeyONXPRQUGNGYFRE-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.59
Rot. Bonds5

About 2-amino-4-[2-(3-amino-4-carboxyphenyl)propyl]benzoic acid

2-amino-4-[2-(3-amino-4-carboxyphenyl)propyl]benzoic acid (PubChem CID 172783292) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 2-amino-4-[2-(3-amino-4-carboxyphenyl)propyl]benzoic acid.

Molecular Properties

Compound Name2-amino-4-[2-(3-amino-4-carboxyphenyl)propyl]benzoic acid
PubChem CID172783292
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name2-amino-4-[2-(3-amino-4-carboxyphenyl)propyl]benzoic acid
SMILESCC(Cc1ccc(C(=O)O)c(N)c1)c1ccc(C(=O)O)c(N)c1
InChIInChI=1S/C17H18N2O4/c1-9(11-3-5-13(17(22)23)15(19)8-11)6-10-2-4-12(16(20)21)14(18)7-10/h2-5,7-9H,6,18-19H2,1H3,(H,20,21)(H,22,23)
InChIKeyONXPRQUGNGYFRE-UHFFFAOYSA-N
XLogP2.59
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-(1-iodoethyl)benzoic acid
CID 174433764
2-amino-4-[(4-amino-3-carboxyphenyl)methyl]benzoic acid
CID 928521
2-amino-4-(2-iodoethyl)benzoic acid
CID 150187722
2-amino-4-(phenylsulfanylmethyl)benzoic acid
CID 142690990
2-amino-4-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid
CID 170820344
4-[1-(3-aminophenyl)propan-2-yl]benzoic acid
CID 67036774
2-amino-4-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoic acid
CID 171864523
2-amino-4-(3-hydroxy-2-methylpropyl)sulfanylbenzoic acid
CID 104501169
4-butan-2-yl-2-hydroxybenzoic acid
CID 54169876
2-amino-4-(2-nitroethyl)benzoic acid
CID 67245755
4-[[4-[1-[4-[(3,4-dicarboxyphenyl)methyl]phenyl]ethyl]phenyl]methyl]phthalic acid
CID 22709094
2-amino-4-(4-methylpentan-2-ylamino)benzoic acid
CID 104500250

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-(3-amino-4-carboxyphenyl)propyl]benzoic acid?
The IUPAC name of 2-amino-4-[2-(3-amino-4-carboxyphenyl)propyl]benzoic acid (CID 172783292) is 2-amino-4-[2-(3-amino-4-carboxyphenyl)propyl]benzoic acid.
What is the SMILES notation for 2-amino-4-[2-(3-amino-4-carboxyphenyl)propyl]benzoic acid?
The canonical SMILES for 2-amino-4-[2-(3-amino-4-carboxyphenyl)propyl]benzoic acid is CC(Cc1ccc(C(=O)O)c(N)c1)c1ccc(C(=O)O)c(N)c1.
What is the InChIKey of 2-amino-4-[2-(3-amino-4-carboxyphenyl)propyl]benzoic acid?
The InChIKey is ONXPRQUGNGYFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-9(11-3-5-13(17(22)23)15(19)8-11)6-10-2-4-12(16(20)21)14(18)7-10/h2-5,7-9H,6,18-19H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 2-amino-4-[2-(3-amino-4-carboxyphenyl)propyl]benzoic acid?
2-amino-4-[2-(3-amino-4-carboxyphenyl)propyl]benzoic acid has a molecular weight of 314.34 g/mol, XLogP of 2.59, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-(3-amino-4-carboxyphenyl)propyl]benzoic acid is sourced from PubChem (CID 172783292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).