(2S)-2-amino-3-[4-[4-[(5-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanoic acid;dihydrochloride

C20H20Cl2N4O5 — CID 68906740

IUPAC(2S)-2-amino-3-[4-[4-[(5-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanoic acid;dihydrochloride
SMILESCl.Cl.N[C@@H](Cc1ccc(Oc2ccc(Nc3ccc([N+](=O)[O-])cn3)cc2)cc1)C(=O)O
InChIInChI=1S/C20H18N4O5.2ClH/c21-18(20(25)26)11-13-1-6-16(7-2-13)29-17-8-3-14(4-9-17)23-19-10-5-15(12-22-19)24(27)28;;/h1-10,12,18H,11,21H2,(H,22,23)(H,25,26);2*1H/t18-;;/m0../s1
InChIKeyYALLKGYAEZBFDH-NTEVMMBTSA-N
MW467.31 g/mol
LogP4.32
Rot. Bonds8

About (2S)-2-amino-3-[4-[4-[(5-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanoic acid;dihydrochloride

(2S)-2-amino-3-[4-[4-[(5-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanoic acid;dihydrochloride (PubChem CID 68906740) has the molecular formula C20H20Cl2N4O5 and a molecular weight of 467.31 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[4-[(5-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanoic acid;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[4-[(5-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanoic acid;dihydrochloride
PubChem CID68906740
Molecular FormulaC20H20Cl2N4O5
Molecular Weight467.31 g/mol
Exact Mass466.08
IUPAC Name(2S)-2-amino-3-[4-[4-[(5-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanoic acid;dihydrochloride
SMILESCl.Cl.N[C@@H](Cc1ccc(Oc2ccc(Nc3ccc([N+](=O)[O-])cn3)cc2)cc1)C(=O)O
InChIInChI=1S/C20H18N4O5.2ClH/c21-18(20(25)26)11-13-1-6-16(7-2-13)29-17-8-3-14(4-9-17)23-19-10-5-15(12-22-19)24(27)28;;/h1-10,12,18H,11,21H2,(H,22,23)(H,25,26);2*1H/t18-;;/m0../s1
InChIKeyYALLKGYAEZBFDH-NTEVMMBTSA-N
XLogP4.32
TPSA140.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.31
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-amino-3-[4-(4-nitrophenoxy)phenyl]propanoate
CID 70304530
4-[(5-nitro-2-pyridinyl)amino]benzoic acid
CID 2842438
methyl (2S)-2-[4-[(5-nitro-2-pyridinyl)amino]phenyl]propanoate
CID 125466945
(2S)-2-amino-N-(4-fluorophenyl)-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propanamide;bis(2,2,2-trifluoroacetic acid)
CID 25143393
2-amino-3-(4-nitrophenyl)propanoic acid;ethane;methane
CID 143611582
1-[4-[(5-nitro-2-pyridinyl)amino]phenyl]ethyl carbamate
CID 175390185
N-(4-fluorophenyl)-5-nitropyridin-2-amine
CID 3146297
(2S)-2-amino-3-(4-nitrooxyphenyl)propanoic acid;silver
CID 174523785
2-amino-N-(3-fluorophenyl)-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propanamide
CID 70302129
(2R)-2-amino-N,N-dimethyl-3-[4-[4-[(3-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanamide;dihydrochloride
CID 25142890
(2S)-2-amino-3-[4-(4-hydroxyphenoxy)phenyl]propanoic acid;trihydroiodide
CID 159230328
(2S)-2-amino-3-(4-nitrophenyl)propanoic acid;2H-tetrazole
CID 67515651

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[4-[(5-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanoic acid;dihydrochloride?
The IUPAC name of (2S)-2-amino-3-[4-[4-[(5-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanoic acid;dihydrochloride (CID 68906740) is (2S)-2-amino-3-[4-[4-[(5-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanoic acid;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-3-[4-[4-[(5-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanoic acid;dihydrochloride?
The canonical SMILES for (2S)-2-amino-3-[4-[4-[(5-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanoic acid;dihydrochloride is Cl.Cl.N[C@@H](Cc1ccc(Oc2ccc(Nc3ccc([N+](=O)[O-])cn3)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[4-[4-[(5-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanoic acid;dihydrochloride?
The InChIKey is YALLKGYAEZBFDH-NTEVMMBTSA-N. The full InChI is InChI=1S/C20H18N4O5.2ClH/c21-18(20(25)26)11-13-1-6-16(7-2-13)29-17-8-3-14(4-9-17)23-19-10-5-15(12-22-19)24(27)28;;/h1-10,12,18H,11,21H2,(H,22,23)(H,25,26);2*1H/t18-;;/m0../s1.
What are the key properties of (2S)-2-amino-3-[4-[4-[(5-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanoic acid;dihydrochloride?
(2S)-2-amino-3-[4-[4-[(5-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanoic acid;dihydrochloride has a molecular weight of 467.31 g/mol, XLogP of 4.32, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[4-[(5-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanoic acid;dihydrochloride is sourced from PubChem (CID 68906740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).