(2S)-2-amino-3-[4-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride

C17H15ClN4O5 — CID 164571343

IUPAC(2S)-2-amino-3-[4-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride
SMILESCl.N[C@@H](Cc1ccc(-c2noc(-c3ccc([N+](=O)[O-])cc3)n2)cc1)C(=O)O
InChIInChI=1S/C17H14N4O5.ClH/c18-14(17(22)23)9-10-1-3-11(4-2-10)15-19-16(26-20-15)12-5-7-13(8-6-12)21(24)25;/h1-8,14H,9,18H2,(H,22,23);1H/t14-;/m0./s1
InChIKeyPCAIJFRXNIUYHR-UQKRIMTDSA-N
MW390.78 g/mol
LogP2.69
Rot. Bonds6

About (2S)-2-amino-3-[4-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride

(2S)-2-amino-3-[4-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride (PubChem CID 164571343) has the molecular formula C17H15ClN4O5 and a molecular weight of 390.78 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride
PubChem CID164571343
Molecular FormulaC17H15ClN4O5
Molecular Weight390.78 g/mol
Exact Mass390.07
IUPAC Name(2S)-2-amino-3-[4-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride
SMILESCl.N[C@@H](Cc1ccc(-c2noc(-c3ccc([N+](=O)[O-])cc3)n2)cc1)C(=O)O
InChIInChI=1S/C17H14N4O5.ClH/c18-14(17(22)23)9-10-1-3-11(4-2-10)15-19-16(26-20-15)12-5-7-13(8-6-12)21(24)25;/h1-8,14H,9,18H2,(H,22,23);1H/t14-;/m0./s1
InChIKeyPCAIJFRXNIUYHR-UQKRIMTDSA-N
XLogP2.69
TPSA145.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.78
LogP ≤ 52.69
H-Bond Donors ≤ 52
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'}

Analyze (2S)-2-amino-3-[4-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5-bis(4-nitrophenyl)-1,2,4-oxadiazole
CID 596524
2-amino-3-(4-nitrophenyl)propanoic acid;ethane;methane
CID 143611582
(2S)-2-amino-3-[4-[5-[3-(4-methoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride
CID 164571329
5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 702917
(2S)-2-amino-3-(4-nitrophenyl)propanoic acid;2H-tetrazole
CID 67515651
(2S)-2-amino-3-[4-[5-[3-(4-hydroxyphenyl)-4-methoxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
CID 155817514
3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344494
4-[4-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenoxy]benzoate
CID 7371151
5-[4-[(4-methoxyphenoxy)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19330837
2-methyl-4-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 174698707
1-methoxy-3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 63348822
(1S)-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 93097128

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride?
The IUPAC name of (2S)-2-amino-3-[4-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride (CID 164571343) is (2S)-2-amino-3-[4-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3-[4-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-amino-3-[4-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride is Cl.N[C@@H](Cc1ccc(-c2noc(-c3ccc([N+](=O)[O-])cc3)n2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[4-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride?
The InChIKey is PCAIJFRXNIUYHR-UQKRIMTDSA-N. The full InChI is InChI=1S/C17H14N4O5.ClH/c18-14(17(22)23)9-10-1-3-11(4-2-10)15-19-16(26-20-15)12-5-7-13(8-6-12)21(24)25;/h1-8,14H,9,18H2,(H,22,23);1H/t14-;/m0./s1.
What are the key properties of (2S)-2-amino-3-[4-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride?
(2S)-2-amino-3-[4-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride has a molecular weight of 390.78 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 164571343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).