ethyl (2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoate;4-methylbenzenesulfonic acid

C18H22N2O8S — CID 87235623

IUPACethyl (2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoate;4-methylbenzenesulfonic acid
SMILESCCOC(=O)[C@@H](N)Cc1ccc(O)c([N+](=O)[O-])c1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C11H14N2O5.C7H8O3S/c1-2-18-11(15)8(12)5-7-3-4-10(14)9(6-7)13(16)17;1-6-2-4-7(5-3-6)11(8,9)10/h3-4,6,8,14H,2,5,12H2,1H3;2-5H,1H3,(H,8,9,10)/t8-;/m0./s1
InChIKeyWGQVEFOITITBLX-QRPNPIFTSA-N
MW426.45 g/mol
LogP1.98
Rot. Bonds6

About ethyl (2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoate;4-methylbenzenesulfonic acid

ethyl (2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoate;4-methylbenzenesulfonic acid (PubChem CID 87235623) has the molecular formula C18H22N2O8S and a molecular weight of 426.45 g/mol. Its IUPAC name is ethyl (2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoate;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Nameethyl (2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoate;4-methylbenzenesulfonic acid
PubChem CID87235623
Molecular FormulaC18H22N2O8S
Molecular Weight426.45 g/mol
Exact Mass426.11
IUPAC Nameethyl (2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoate;4-methylbenzenesulfonic acid
SMILESCCOC(=O)[C@@H](N)Cc1ccc(O)c([N+](=O)[O-])c1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C11H14N2O5.C7H8O3S/c1-2-18-11(15)8(12)5-7-3-4-10(14)9(6-7)13(16)17;1-6-2-4-7(5-3-6)11(8,9)10/h3-4,6,8,14H,2,5,12H2,1H3;2-5H,1H3,(H,8,9,10)/t8-;/m0./s1
InChIKeyWGQVEFOITITBLX-QRPNPIFTSA-N
XLogP1.98
TPSA170.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

ethyl 2-amino-3-(4-bromo-3-nitrophenyl)propanoate
CID 170885128
ethyl (4R)-4-amino-5-(4-hydroxy-3-nitrophenyl)-2-methylpentanoate
CID 130374455
ethyl 2-amino-3-(3-nitro-4-piperidin-1-ylphenyl)propanoate
CID 170884816
4-[(2S)-2-aminopropyl]-2-nitrophenol
CID 131031140
ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate
CID 12608011
ethyl (2S)-2-amino-3-(2-hydroxy-5-nitrophenyl)propanoate
CID 3088540
benzyl (2S)-2-amino-3-[4-(4-methylphenyl)-3-nitrophenyl]propanoate
CID 140972964
2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid;phenol
CID 175513731
ethyl (2S)-3-(3-acetyl-4-hydroxyphenyl)-2-aminopropanoate
CID 54333119
ethyl 3-(4-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22571770
ethyl (2S)-2-amino-3-(4-chlorosulfonylphenyl)propanoate
CID 167724205
2-[2-(2-amino-3-phenylpropanoyl)oxyethoxy]ethyl 2-amino-3-phenylpropanoate;bis(4-methylbenzenesulfonic acid)
CID 123551906

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoate;4-methylbenzenesulfonic acid?
The IUPAC name of ethyl (2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoate;4-methylbenzenesulfonic acid (CID 87235623) is ethyl (2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoate;4-methylbenzenesulfonic acid.
What is the SMILES notation for ethyl (2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoate;4-methylbenzenesulfonic acid?
The canonical SMILES for ethyl (2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoate;4-methylbenzenesulfonic acid is CCOC(=O)[C@@H](N)Cc1ccc(O)c([N+](=O)[O-])c1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of ethyl (2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoate;4-methylbenzenesulfonic acid?
The InChIKey is WGQVEFOITITBLX-QRPNPIFTSA-N. The full InChI is InChI=1S/C11H14N2O5.C7H8O3S/c1-2-18-11(15)8(12)5-7-3-4-10(14)9(6-7)13(16)17;1-6-2-4-7(5-3-6)11(8,9)10/h3-4,6,8,14H,2,5,12H2,1H3;2-5H,1H3,(H,8,9,10)/t8-;/m0./s1.
What are the key properties of ethyl (2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoate;4-methylbenzenesulfonic acid?
ethyl (2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoate;4-methylbenzenesulfonic acid has a molecular weight of 426.45 g/mol, XLogP of 1.98, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoate;4-methylbenzenesulfonic acid is sourced from PubChem (CID 87235623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).