2-(benzylamino)-3-(3,4-dihydroxy-2-nitrophenyl)propanoic acid

C16H16N2O6 — CID 135341101

IUPAC2-(benzylamino)-3-(3,4-dihydroxy-2-nitrophenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(O)c(O)c1[N+](=O)[O-])NCc1ccccc1
InChIInChI=1S/C16H16N2O6/c19-13-7-6-11(14(15(13)20)18(23)24)8-12(16(21)22)17-9-10-4-2-1-3-5-10/h1-7,12,17,19-20H,8-9H2,(H,21,22)
InChIKeyZOJOUUIBZHNHPB-UHFFFAOYSA-N
MW332.31 g/mol
LogP1.79
Rot. Bonds7

About 2-(benzylamino)-3-(3,4-dihydroxy-2-nitrophenyl)propanoic acid

2-(benzylamino)-3-(3,4-dihydroxy-2-nitrophenyl)propanoic acid (PubChem CID 135341101) has the molecular formula C16H16N2O6 and a molecular weight of 332.31 g/mol. Its IUPAC name is 2-(benzylamino)-3-(3,4-dihydroxy-2-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name2-(benzylamino)-3-(3,4-dihydroxy-2-nitrophenyl)propanoic acid
PubChem CID135341101
Molecular FormulaC16H16N2O6
Molecular Weight332.31 g/mol
Exact Mass332.10
IUPAC Name2-(benzylamino)-3-(3,4-dihydroxy-2-nitrophenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(O)c(O)c1[N+](=O)[O-])NCc1ccccc1
InChIInChI=1S/C16H16N2O6/c19-13-7-6-11(14(15(13)20)18(23)24)8-12(16(21)22)17-9-10-4-2-1-3-5-10/h1-7,12,17,19-20H,8-9H2,(H,21,22)
InChIKeyZOJOUUIBZHNHPB-UHFFFAOYSA-N
XLogP1.79
TPSA132.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(benzylamino)-3-(4-hydroxy-2-nitrophenyl)propanoic acid
CID 68859133
(2S)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004
(2R)-2-(benzylamino)-3-(4-phenylphenyl)propanoic acid
CID 121475383
(2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoic acid
CID 11483261
nitro (2R)-2-(benzylamino)-3-sulfanylpropanoate
CID 87646687
[(2S)-2-(benzylamino)-3-phenylpropanoyl] (2S)-2-(benzylamino)-3-phenylpropanoate
CID 140618635
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-nitronaphthalen-2-yl)propanoic acid
CID 170880797
2-(benzylamino)-5-(diaminomethylideneamino)-4-nitropentanoic acid
CID 166597384
(2R)-2-[(4-fluorophenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987410
2-[(2-chlorophenyl)methylamino]-3-phenylpropanoic acid
CID 14259182
(2R)-2-(benzylamino)hexanoic acid
CID 129366307
(2S)-3-naphthalen-1-yl-2-(naphthalen-1-ylmethylamino)propanoic acid
CID 18728959

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-3-(3,4-dihydroxy-2-nitrophenyl)propanoic acid?
The IUPAC name of 2-(benzylamino)-3-(3,4-dihydroxy-2-nitrophenyl)propanoic acid (CID 135341101) is 2-(benzylamino)-3-(3,4-dihydroxy-2-nitrophenyl)propanoic acid.
What is the SMILES notation for 2-(benzylamino)-3-(3,4-dihydroxy-2-nitrophenyl)propanoic acid?
The canonical SMILES for 2-(benzylamino)-3-(3,4-dihydroxy-2-nitrophenyl)propanoic acid is O=C(O)C(Cc1ccc(O)c(O)c1[N+](=O)[O-])NCc1ccccc1.
What is the InChIKey of 2-(benzylamino)-3-(3,4-dihydroxy-2-nitrophenyl)propanoic acid?
The InChIKey is ZOJOUUIBZHNHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6/c19-13-7-6-11(14(15(13)20)18(23)24)8-12(16(21)22)17-9-10-4-2-1-3-5-10/h1-7,12,17,19-20H,8-9H2,(H,21,22).
What are the key properties of 2-(benzylamino)-3-(3,4-dihydroxy-2-nitrophenyl)propanoic acid?
2-(benzylamino)-3-(3,4-dihydroxy-2-nitrophenyl)propanoic acid has a molecular weight of 332.31 g/mol, XLogP of 1.79, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-3-(3,4-dihydroxy-2-nitrophenyl)propanoic acid is sourced from PubChem (CID 135341101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).