methyl 2-amino-3-[(4-nitrophenyl)methylsulfanyl]propanoate

C11H14N2O4S — CID 6431761

IUPACmethyl 2-amino-3-[(4-nitrophenyl)methylsulfanyl]propanoate
SMILESCOC(=O)C(N)CSCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H14N2O4S/c1-17-11(14)10(12)7-18-6-8-2-4-9(5-3-8)13(15)16/h2-5,10H,6-7,12H2,1H3
InChIKeyRAUBUASTXZSYGA-UHFFFAOYSA-N
MW270.31 g/mol
LogP1.33
Rot. Bonds6

About methyl 2-amino-3-[(4-nitrophenyl)methylsulfanyl]propanoate

methyl 2-amino-3-[(4-nitrophenyl)methylsulfanyl]propanoate (PubChem CID 6431761) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is methyl 2-amino-3-[(4-nitrophenyl)methylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[(4-nitrophenyl)methylsulfanyl]propanoate
PubChem CID6431761
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Namemethyl 2-amino-3-[(4-nitrophenyl)methylsulfanyl]propanoate
SMILESCOC(=O)C(N)CSCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H14N2O4S/c1-17-11(14)10(12)7-18-6-8-2-4-9(5-3-8)13(15)16/h2-5,10H,6-7,12H2,1H3
InChIKeyRAUBUASTXZSYGA-UHFFFAOYSA-N
XLogP1.33
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 51.33
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

ethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate
CID 142012617
methyl (2S)-2-amino-3-[4-(4-nitrophenoxy)phenyl]propanoate
CID 70304530
methyl 2-amino-3-[(3,4-difluorophenyl)methylsulfanyl]propanoate
CID 82918472
methyl 2-amino-4-(4-nitrophenyl)sulfanylbutanoate
CID 63034104
2-acetamido-3-[(4-nitrophenyl)methylsulfanyl]propanoic acid
CID 20787700
1,4-bis[(4-nitrophenyl)methylsulfanylmethyl]benzene
CID 10365975
(2R)-2-amino-3-[(3-methoxy-5-nitrophenyl)methylsulfanyl]propanoic acid
CID 81154996
[4-[(4-nitrophenyl)methylsulfanylmethyl]phenyl]methanol
CID 83518630
ethane;3-methoxy-1-(4-nitrophenyl)but-3-en-2-amine
CID 144943436
methyl 3,3-dimethyl-2-[(4-nitrophenyl)methyl]butanoate
CID 59667753
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845
methyl 2-amino-3-[(3-chloro-4-fluorophenyl)methylsulfanyl]propanoate
CID 103038131

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[(4-nitrophenyl)methylsulfanyl]propanoate?
The IUPAC name of methyl 2-amino-3-[(4-nitrophenyl)methylsulfanyl]propanoate (CID 6431761) is methyl 2-amino-3-[(4-nitrophenyl)methylsulfanyl]propanoate.
What is the SMILES notation for methyl 2-amino-3-[(4-nitrophenyl)methylsulfanyl]propanoate?
The canonical SMILES for methyl 2-amino-3-[(4-nitrophenyl)methylsulfanyl]propanoate is COC(=O)C(N)CSCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 2-amino-3-[(4-nitrophenyl)methylsulfanyl]propanoate?
The InChIKey is RAUBUASTXZSYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S/c1-17-11(14)10(12)7-18-6-8-2-4-9(5-3-8)13(15)16/h2-5,10H,6-7,12H2,1H3.
What are the key properties of methyl 2-amino-3-[(4-nitrophenyl)methylsulfanyl]propanoate?
methyl 2-amino-3-[(4-nitrophenyl)methylsulfanyl]propanoate has a molecular weight of 270.31 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[(4-nitrophenyl)methylsulfanyl]propanoate is sourced from PubChem (CID 6431761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).