2-[[(2R)-2-azaniumyl-3-[(4-nitrophenyl)methylsulfanyl]propanoyl]amino]acetate

C12H15N3O5S — CID 134820192

IUPAC2-[[(2R)-2-azaniumyl-3-[(4-nitrophenyl)methylsulfanyl]propanoyl]amino]acetate
SMILES[NH3+][C@@H](CSCc1ccc([N+](=O)[O-])cc1)C(=O)NCC(=O)[O-]
InChIInChI=1S/C12H15N3O5S/c13-10(12(18)14-5-11(16)17)7-21-6-8-1-3-9(4-2-8)15(19)20/h1-4,10H,5-7,13H2,(H,14,18)(H,16,17)/t10-/m0/s1
InChIKeyVGLAKOFUCVFYSO-JTQLQIEISA-N
MW313.34 g/mol
LogP-1.70
Rot. Bonds8

About 2-[[(2R)-2-azaniumyl-3-[(4-nitrophenyl)methylsulfanyl]propanoyl]amino]acetate

2-[[(2R)-2-azaniumyl-3-[(4-nitrophenyl)methylsulfanyl]propanoyl]amino]acetate (PubChem CID 134820192) has the molecular formula C12H15N3O5S and a molecular weight of 313.34 g/mol. Its IUPAC name is 2-[[(2R)-2-azaniumyl-3-[(4-nitrophenyl)methylsulfanyl]propanoyl]amino]acetate.

Molecular Properties

Compound Name2-[[(2R)-2-azaniumyl-3-[(4-nitrophenyl)methylsulfanyl]propanoyl]amino]acetate
PubChem CID134820192
Molecular FormulaC12H15N3O5S
Molecular Weight313.34 g/mol
Exact Mass313.07
IUPAC Name2-[[(2R)-2-azaniumyl-3-[(4-nitrophenyl)methylsulfanyl]propanoyl]amino]acetate
SMILES[NH3+][C@@H](CSCc1ccc([N+](=O)[O-])cc1)C(=O)NCC(=O)[O-]
InChIInChI=1S/C12H15N3O5S/c13-10(12(18)14-5-11(16)17)7-21-6-8-1-3-9(4-2-8)15(19)20/h1-4,10H,5-7,13H2,(H,14,18)(H,16,17)/t10-/m0/s1
InChIKeyVGLAKOFUCVFYSO-JTQLQIEISA-N
XLogP-1.70
TPSA140.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 5-1.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1,4-bis[(4-nitrophenyl)methylsulfanylmethyl]benzene
CID 10365975
methyl 2-amino-3-[(4-nitrophenyl)methylsulfanyl]propanoate
CID 6431761
2-acetamido-3-[(4-nitrophenyl)methylsulfanyl]propanoic acid
CID 20787700
[4-[(4-nitrophenyl)methylsulfanylmethyl]phenyl]methanol
CID 83518630
2-benzyl-3-[(4-nitrophenyl)methylsulfanyl]propanoic acid
CID 22080518
2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]acetate
CID 6992303
N-(2-tert-butylsulfanylethyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 2288011
1-(hydroxysulfanylmethyl)-4-nitrobenzene
CID 163691163
N-(4-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 882447
potassium 2-(4-nitrophenyl)acetate
CID 15261201
(2R)-2-azaniumyl-3-[(4-methoxyphenyl)methylsulfanyl]propanoate
CID 7009562
2-[(4-methylphenyl)methylsulfanyl]-N-[2-(4-nitroanilino)ethyl]acetamide
CID 9308837

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-azaniumyl-3-[(4-nitrophenyl)methylsulfanyl]propanoyl]amino]acetate?
The IUPAC name of 2-[[(2R)-2-azaniumyl-3-[(4-nitrophenyl)methylsulfanyl]propanoyl]amino]acetate (CID 134820192) is 2-[[(2R)-2-azaniumyl-3-[(4-nitrophenyl)methylsulfanyl]propanoyl]amino]acetate.
What is the SMILES notation for 2-[[(2R)-2-azaniumyl-3-[(4-nitrophenyl)methylsulfanyl]propanoyl]amino]acetate?
The canonical SMILES for 2-[[(2R)-2-azaniumyl-3-[(4-nitrophenyl)methylsulfanyl]propanoyl]amino]acetate is [NH3+][C@@H](CSCc1ccc([N+](=O)[O-])cc1)C(=O)NCC(=O)[O-].
What is the InChIKey of 2-[[(2R)-2-azaniumyl-3-[(4-nitrophenyl)methylsulfanyl]propanoyl]amino]acetate?
The InChIKey is VGLAKOFUCVFYSO-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15N3O5S/c13-10(12(18)14-5-11(16)17)7-21-6-8-1-3-9(4-2-8)15(19)20/h1-4,10H,5-7,13H2,(H,14,18)(H,16,17)/t10-/m0/s1.
What are the key properties of 2-[[(2R)-2-azaniumyl-3-[(4-nitrophenyl)methylsulfanyl]propanoyl]amino]acetate?
2-[[(2R)-2-azaniumyl-3-[(4-nitrophenyl)methylsulfanyl]propanoyl]amino]acetate has a molecular weight of 313.34 g/mol, XLogP of -1.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-azaniumyl-3-[(4-nitrophenyl)methylsulfanyl]propanoyl]amino]acetate is sourced from PubChem (CID 134820192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).