(2S)-2-aminopropanoic acid;3-nitrobenzenesulfonic acid

C9H12N2O7S — CID 88641735

IUPAC(2S)-2-aminopropanoic acid;3-nitrobenzenesulfonic acid
SMILESC[C@H](N)C(=O)O.O=[N+]([O-])c1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C6H5NO5S.C3H7NO2/c8-7(9)5-2-1-3-6(4-5)13(10,11)12;1-2(4)3(5)6/h1-4H,(H,10,11,12);2H,4H2,1H3,(H,5,6)/t;2-/m.0/s1
InChIKeyYDVASISONNSCHJ-WNQIDUERSA-N
MW292.27 g/mol
LogP0.26
Rot. Bonds3

About (2S)-2-aminopropanoic acid;3-nitrobenzenesulfonic acid

(2S)-2-aminopropanoic acid;3-nitrobenzenesulfonic acid (PubChem CID 88641735) has the molecular formula C9H12N2O7S and a molecular weight of 292.27 g/mol. Its IUPAC name is (2S)-2-aminopropanoic acid;3-nitrobenzenesulfonic acid.

Molecular Properties

Compound Name(2S)-2-aminopropanoic acid;3-nitrobenzenesulfonic acid
PubChem CID88641735
Molecular FormulaC9H12N2O7S
Molecular Weight292.27 g/mol
Exact Mass292.04
IUPAC Name(2S)-2-aminopropanoic acid;3-nitrobenzenesulfonic acid
SMILESC[C@H](N)C(=O)O.O=[N+]([O-])c1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C6H5NO5S.C3H7NO2/c8-7(9)5-2-1-3-6(4-5)13(10,11)12;1-2(4)3(5)6/h1-4H,(H,10,11,12);2H,4H2,1H3,(H,5,6)/t;2-/m.0/s1
InChIKeyYDVASISONNSCHJ-WNQIDUERSA-N
XLogP0.26
TPSA160.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 50.26
H-Bond Donors ≤ 53
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-nitrobenzenesulfonic acid
CID 7387
azane;3-nitrobenzenesulfonic acid
CID 158094440
magnesium;hydride;3-nitrobenzenesulfonic acid
CID 175405525
sodium;hydride;3-nitrobenzenesulfonic acid
CID 173005538
azanylidyneazanium;3-nitrobenzenesulfonic acid;chloride
CID 22643857
(2S)-2-[(3-nitrophenyl)sulfonylamino]propanoic acid
CID 30080051
2-[(3-nitrophenyl)sulfonylamino]propanoic acid
CID 16785952
4-chlorobenzenesulfonic acid;3-nitrobenzenesulfonic acid
CID 88780648
(2R)-2-amino-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one;hydrochloride
CID 119265525
N,N-dimethyl-2-(3-nitrophenyl)sulfonylpropanamide
CID 118665816
2-methyl-2-(3-nitrophenyl)sulfonylpropanamide
CID 118665788
N-(disulfanyl)formamide;bis(3-nitrobenzenesulfonic acid)
CID 88789240

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminopropanoic acid;3-nitrobenzenesulfonic acid?
The IUPAC name of (2S)-2-aminopropanoic acid;3-nitrobenzenesulfonic acid (CID 88641735) is (2S)-2-aminopropanoic acid;3-nitrobenzenesulfonic acid.
What is the SMILES notation for (2S)-2-aminopropanoic acid;3-nitrobenzenesulfonic acid?
The canonical SMILES for (2S)-2-aminopropanoic acid;3-nitrobenzenesulfonic acid is C[C@H](N)C(=O)O.O=[N+]([O-])c1cccc(S(=O)(=O)O)c1.
What is the InChIKey of (2S)-2-aminopropanoic acid;3-nitrobenzenesulfonic acid?
The InChIKey is YDVASISONNSCHJ-WNQIDUERSA-N. The full InChI is InChI=1S/C6H5NO5S.C3H7NO2/c8-7(9)5-2-1-3-6(4-5)13(10,11)12;1-2(4)3(5)6/h1-4H,(H,10,11,12);2H,4H2,1H3,(H,5,6)/t;2-/m.0/s1.
What are the key properties of (2S)-2-aminopropanoic acid;3-nitrobenzenesulfonic acid?
(2S)-2-aminopropanoic acid;3-nitrobenzenesulfonic acid has a molecular weight of 292.27 g/mol, XLogP of 0.26, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminopropanoic acid;3-nitrobenzenesulfonic acid is sourced from PubChem (CID 88641735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).