2-amino-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)propanoic acid

C13H12N4O4S — CID 170879876

IUPAC2-amino-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)propanoic acid
SMILESNC(Cc1ccc(Sc2ncccn2)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C13H12N4O4S/c14-9(12(18)19)6-8-2-3-11(10(7-8)17(20)21)22-13-15-4-1-5-16-13/h1-5,7,9H,6,14H2,(H,18,19)
InChIKeyUQGZGKDGUSASPL-UHFFFAOYSA-N
MW320.33 g/mol
LogP1.49
Rot. Bonds6

About 2-amino-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)propanoic acid

2-amino-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)propanoic acid (PubChem CID 170879876) has the molecular formula C13H12N4O4S and a molecular weight of 320.33 g/mol. Its IUPAC name is 2-amino-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)propanoic acid
PubChem CID170879876
Molecular FormulaC13H12N4O4S
Molecular Weight320.33 g/mol
Exact Mass320.06
IUPAC Name2-amino-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)propanoic acid
SMILESNC(Cc1ccc(Sc2ncccn2)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C13H12N4O4S/c14-9(12(18)19)6-8-2-3-11(10(7-8)17(20)21)22-13-15-4-1-5-16-13/h1-5,7,9H,6,14H2,(H,18,19)
InChIKeyUQGZGKDGUSASPL-UHFFFAOYSA-N
XLogP1.49
TPSA132.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 51.49
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'}

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Related Compounds

3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)propan-1-amine
CID 170878814
2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid;phenol
CID 175513731
2-amino-3-(3,4-dihydroxy-5-nitrophenyl)propanoic acid
CID 19389246
(2S)-2-amino-3-[2-(2-nitrophenyl)sulfanylphenyl]propanoic acid
CID 91873682
2-amino-3-phenylpropanoic acid;nitric acid
CID 54766272
(2S)-2-amino-3-(3-bromo-4-hydroxy-5-nitrophenyl)propanoic acid
CID 170692685
2-amino-4-[(4-(19F)fluoro-3-nitrophenyl)methyl]pentanedioic acid
CID 44514147
4-amino-2-[(4-(18F)fluoro-3-nitrophenyl)methyl]-5-oxohexanoic acid
CID 58240601
1-(2-nitro-4-pyrimidin-2-ylsulfanylphenyl)ethanone
CID 113423395
2-amino-3-(4-nitrophenyl)propanoic acid;ethane;methane
CID 143611582
2-amino-3-(4-hydroxy-2,6-dinitrophenyl)propanoic acid
CID 175337913
(Z)-1-(2-bromophenyl)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-en-1-one
CID 92934639

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)propanoic acid?
The IUPAC name of 2-amino-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)propanoic acid (CID 170879876) is 2-amino-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)propanoic acid?
The canonical SMILES for 2-amino-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)propanoic acid is NC(Cc1ccc(Sc2ncccn2)c([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 2-amino-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)propanoic acid?
The InChIKey is UQGZGKDGUSASPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O4S/c14-9(12(18)19)6-8-2-3-11(10(7-8)17(20)21)22-13-15-4-1-5-16-13/h1-5,7,9H,6,14H2,(H,18,19).
What are the key properties of 2-amino-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)propanoic acid?
2-amino-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)propanoic acid has a molecular weight of 320.33 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)propanoic acid is sourced from PubChem (CID 170879876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).