2-[ethyl-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]acetic acid

C14H18N2O6S — CID 119205758

IUPAC2-[ethyl-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]acetic acid
SMILESCCN(CC(=O)O)C(=O)CSCc1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C14H18N2O6S/c1-3-15(7-14(18)19)13(17)9-23-8-10-4-5-12(22-2)11(6-10)16(20)21/h4-6H,3,7-9H2,1-2H3,(H,18,19)
InChIKeyAFOSTVNPZWFGSH-UHFFFAOYSA-N
MW342.37 g/mol
LogP1.77
Rot. Bonds9

About 2-[ethyl-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]acetic acid

2-[ethyl-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]acetic acid (PubChem CID 119205758) has the molecular formula C14H18N2O6S and a molecular weight of 342.37 g/mol. Its IUPAC name is 2-[ethyl-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]acetic acid
PubChem CID119205758
Molecular FormulaC14H18N2O6S
Molecular Weight342.37 g/mol
Exact Mass342.09
IUPAC Name2-[ethyl-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]acetic acid
SMILESCCN(CC(=O)O)C(=O)CSCc1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C14H18N2O6S/c1-3-15(7-14(18)19)13(17)9-23-8-10-4-5-12(22-2)11(6-10)16(20)21/h4-6H,3,7-9H2,1-2H3,(H,18,19)
InChIKeyAFOSTVNPZWFGSH-UHFFFAOYSA-N
XLogP1.77
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 51.77
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

4-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]-methylamino]butanoic acid
CID 119172636
N-benzyl-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-phenylacetamide
CID 55605979
N-benzyl-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-propan-2-ylacetamide
CID 39117300
(2S,3S)-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]-3-methylpentanoic acid
CID 119193744
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-phenyl-N-prop-2-enylacetamide
CID 55608691
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-methyl-N-[2-(2-methylphenoxy)ethyl]acetamide
CID 55607439
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethanol
CID 43502604
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)acetamide
CID 55969031
2-[3-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]pyrazol-1-yl]acetic acid
CID 119230509
N-(1,1-diphenylethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 56522638
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-ethylamino]acetic acid
CID 54901266
2-cyclopropyl-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]acetic acid
CID 119213141

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]acetic acid (CID 119205758) is 2-[ethyl-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]acetic acid is CCN(CC(=O)O)C(=O)CSCc1ccc(OC)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[ethyl-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]acetic acid?
The InChIKey is AFOSTVNPZWFGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O6S/c1-3-15(7-14(18)19)13(17)9-23-8-10-4-5-12(22-2)11(6-10)16(20)21/h4-6H,3,7-9H2,1-2H3,(H,18,19).
What are the key properties of 2-[ethyl-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]acetic acid?
2-[ethyl-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]acetic acid has a molecular weight of 342.37 g/mol, XLogP of 1.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]acetic acid is sourced from PubChem (CID 119205758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).