methyl 2-amino-4-[(4-bromo-2-nitrophenyl)methylsulfanyl]butanoate

C12H15BrN2O4S — CID 114381671

IUPACmethyl 2-amino-4-[(4-bromo-2-nitrophenyl)methylsulfanyl]butanoate
SMILESCOC(=O)C(N)CCSCc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15BrN2O4S/c1-19-12(16)10(14)4-5-20-7-8-2-3-9(13)6-11(8)15(17)18/h2-3,6,10H,4-5,7,14H2,1H3
InChIKeyJTWCWLHPKZSHQU-UHFFFAOYSA-N
MW363.23 g/mol
LogP2.48
Rot. Bonds7

About methyl 2-amino-4-[(4-bromo-2-nitrophenyl)methylsulfanyl]butanoate

methyl 2-amino-4-[(4-bromo-2-nitrophenyl)methylsulfanyl]butanoate (PubChem CID 114381671) has the molecular formula C12H15BrN2O4S and a molecular weight of 363.23 g/mol. Its IUPAC name is methyl 2-amino-4-[(4-bromo-2-nitrophenyl)methylsulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 2-amino-4-[(4-bromo-2-nitrophenyl)methylsulfanyl]butanoate
PubChem CID114381671
Molecular FormulaC12H15BrN2O4S
Molecular Weight363.23 g/mol
Exact Mass361.99
IUPAC Namemethyl 2-amino-4-[(4-bromo-2-nitrophenyl)methylsulfanyl]butanoate
SMILESCOC(=O)C(N)CCSCc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15BrN2O4S/c1-19-12(16)10(14)4-5-20-7-8-2-3-9(13)6-11(8)15(17)18/h2-3,6,10H,4-5,7,14H2,1H3
InChIKeyJTWCWLHPKZSHQU-UHFFFAOYSA-N
XLogP2.48
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.23
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-1-[(4-bromo-2-nitrophenyl)methylsulfanylmethyl]-2-nitrobenzene
CID 87537802
1-[(4-bromo-2-nitrophenyl)methylsulfanyl]propan-2-amine
CID 114381702
2-[(4-bromo-2-nitrophenyl)methylsulfanyl]acetic acid
CID 114380683
4-[(4-chloro-2-nitrophenyl)methylsulfanyl]butan-2-amine
CID 66233499
2-[(4-bromo-2-nitrophenyl)methylsulfanyl]propanoic acid
CID 114380687
methyl 2-amino-4-[(4-chloro-2-pyridinyl)methylsulfanyl]butanoate
CID 79255349
methyl 2-amino-3-(4-chloro-2-nitrophenyl)propanoate;hydrochloride
CID 155858941
methyl 2-amino-3-(2,4-dinitrophenyl)propanoate
CID 66222638
methyl 2-amino-4-[(4-cyano-2-methylphenyl)methylsulfanyl]butanoate
CID 114482426
4-bromo-1-(3-chloro-4-methoxybutyl)-2-nitrobenzene
CID 114382451
methyl (2S)-2-amino-3-(4-fluoro-2-nitrophenyl)propanoate
CID 171238467
2-(4-bromo-2-nitrophenyl)acetohydrazide
CID 57010527

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-[(4-bromo-2-nitrophenyl)methylsulfanyl]butanoate?
The IUPAC name of methyl 2-amino-4-[(4-bromo-2-nitrophenyl)methylsulfanyl]butanoate (CID 114381671) is methyl 2-amino-4-[(4-bromo-2-nitrophenyl)methylsulfanyl]butanoate.
What is the SMILES notation for methyl 2-amino-4-[(4-bromo-2-nitrophenyl)methylsulfanyl]butanoate?
The canonical SMILES for methyl 2-amino-4-[(4-bromo-2-nitrophenyl)methylsulfanyl]butanoate is COC(=O)C(N)CCSCc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-amino-4-[(4-bromo-2-nitrophenyl)methylsulfanyl]butanoate?
The InChIKey is JTWCWLHPKZSHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O4S/c1-19-12(16)10(14)4-5-20-7-8-2-3-9(13)6-11(8)15(17)18/h2-3,6,10H,4-5,7,14H2,1H3.
What are the key properties of methyl 2-amino-4-[(4-bromo-2-nitrophenyl)methylsulfanyl]butanoate?
methyl 2-amino-4-[(4-bromo-2-nitrophenyl)methylsulfanyl]butanoate has a molecular weight of 363.23 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-[(4-bromo-2-nitrophenyl)methylsulfanyl]butanoate is sourced from PubChem (CID 114381671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).