ethyl 2-amino-3-[(5-chloro-2-nitrophenyl)methylsulfanyl]propanoate

C12H15ClN2O4S — CID 79580051

IUPACethyl 2-amino-3-[(5-chloro-2-nitrophenyl)methylsulfanyl]propanoate
SMILESCCOC(=O)C(N)CSCc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN2O4S/c1-2-19-12(16)10(14)7-20-6-8-5-9(13)3-4-11(8)15(17)18/h3-5,10H,2,6-7,14H2,1H3
InChIKeySVBQYDIKWRGAOL-UHFFFAOYSA-N
MW318.78 g/mol
LogP2.37
Rot. Bonds7

About ethyl 2-amino-3-[(5-chloro-2-nitrophenyl)methylsulfanyl]propanoate

ethyl 2-amino-3-[(5-chloro-2-nitrophenyl)methylsulfanyl]propanoate (PubChem CID 79580051) has the molecular formula C12H15ClN2O4S and a molecular weight of 318.78 g/mol. Its IUPAC name is ethyl 2-amino-3-[(5-chloro-2-nitrophenyl)methylsulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[(5-chloro-2-nitrophenyl)methylsulfanyl]propanoate
PubChem CID79580051
Molecular FormulaC12H15ClN2O4S
Molecular Weight318.78 g/mol
Exact Mass318.04
IUPAC Nameethyl 2-amino-3-[(5-chloro-2-nitrophenyl)methylsulfanyl]propanoate
SMILESCCOC(=O)C(N)CSCc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN2O4S/c1-2-19-12(16)10(14)7-20-6-8-5-9(13)3-4-11(8)15(17)18/h3-5,10H,2,6-7,14H2,1H3
InChIKeySVBQYDIKWRGAOL-UHFFFAOYSA-N
XLogP2.37
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.78
LogP ≤ 52.37
H-Bond Donors ≤ 51
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

methyl 3-[(5-chloro-2-nitrophenyl)methylsulfanyl]-2-methylpropanoate
CID 79215441
(2S)-2-amino-3-[(4-chloro-2-nitrophenyl)methylsulfanyl]propanoic acid
CID 94352815
ethyl 2-[(5-chloro-2-nitrophenyl)methylamino]propanoate
CID 10062570
ethyl 2-amino-4-[(2,5-dichlorophenyl)methylsulfanyl]butanoate
CID 65317915
ethyl 2-amino-3-(5-chloro-2-hydroxy-3-nitrophenyl)propanoate
CID 170885278
ethyl 2-[(5-chloro-2-nitrophenyl)methyl-propylamino]acetate
CID 79423369
2-[(5-chloro-2-nitrophenyl)methyl]-2-methylbutanoic acid
CID 79580401
ethyl 2-amino-3-[(4-carbamoyl-2-chlorophenyl)methylsulfanyl]propanoate
CID 102666759
ethyl 2,3-dibromo-3-(5-chloro-2-nitrophenyl)propanoate
CID 172558148
ethyl 2-(4-chloro-2-nitrophenyl)sulfanylpropanoate
CID 70413297
ethyl 2-(5-chloro-2-nitrophenoxy)butanoate
CID 64662459
2-[(5-chloro-2-nitrophenyl)methyl]-2-methylpentanoic acid
CID 79580228

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[(5-chloro-2-nitrophenyl)methylsulfanyl]propanoate?
The IUPAC name of ethyl 2-amino-3-[(5-chloro-2-nitrophenyl)methylsulfanyl]propanoate (CID 79580051) is ethyl 2-amino-3-[(5-chloro-2-nitrophenyl)methylsulfanyl]propanoate.
What is the SMILES notation for ethyl 2-amino-3-[(5-chloro-2-nitrophenyl)methylsulfanyl]propanoate?
The canonical SMILES for ethyl 2-amino-3-[(5-chloro-2-nitrophenyl)methylsulfanyl]propanoate is CCOC(=O)C(N)CSCc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-amino-3-[(5-chloro-2-nitrophenyl)methylsulfanyl]propanoate?
The InChIKey is SVBQYDIKWRGAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4S/c1-2-19-12(16)10(14)7-20-6-8-5-9(13)3-4-11(8)15(17)18/h3-5,10H,2,6-7,14H2,1H3.
What are the key properties of ethyl 2-amino-3-[(5-chloro-2-nitrophenyl)methylsulfanyl]propanoate?
ethyl 2-amino-3-[(5-chloro-2-nitrophenyl)methylsulfanyl]propanoate has a molecular weight of 318.78 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[(5-chloro-2-nitrophenyl)methylsulfanyl]propanoate is sourced from PubChem (CID 79580051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).