4-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]-methylamino]butanoic acid

C15H20N2O6S — CID 119172636

IUPAC4-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]-methylamino]butanoic acid
SMILESCOc1ccc(CSCC(=O)N(C)CCCC(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O6S/c1-16(7-3-4-15(19)20)14(18)10-24-9-11-5-6-13(23-2)12(8-11)17(21)22/h5-6,8H,3-4,7,9-10H2,1-2H3,(H,19,20)
InChIKeySZDKUAUBRFJWDW-UHFFFAOYSA-N
MW356.40 g/mol
LogP2.16
Rot. Bonds10

About 4-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]-methylamino]butanoic acid

4-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]-methylamino]butanoic acid (PubChem CID 119172636) has the molecular formula C15H20N2O6S and a molecular weight of 356.40 g/mol. Its IUPAC name is 4-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]-methylamino]butanoic acid
PubChem CID119172636
Molecular FormulaC15H20N2O6S
Molecular Weight356.40 g/mol
Exact Mass356.10
IUPAC Name4-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]-methylamino]butanoic acid
SMILESCOc1ccc(CSCC(=O)N(C)CCCC(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O6S/c1-16(7-3-4-15(19)20)14(18)10-24-9-11-5-6-13(23-2)12(8-11)17(21)22/h5-6,8H,3-4,7,9-10H2,1-2H3,(H,19,20)
InChIKeySZDKUAUBRFJWDW-UHFFFAOYSA-N
XLogP2.16
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.16
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

2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-methyl-N-[2-(2-methylphenoxy)ethyl]acetamide
CID 55607439
2-[ethyl-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]acetic acid
CID 119205758
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
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-phenyl-N-prop-2-enylacetamide
CID 55608691
methyl 3-[(4-methoxy-3-nitrophenyl)methyl-methylamino]propanoate
CID 62011082
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethanol
CID 43502604
2-amino-4-[(4-methoxy-3-nitrophenyl)methylsulfanyl]butanoic acid
CID 60929864
N-(1,1-diphenylethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 56522638
1-[(4-methoxy-3-nitrophenyl)methylsulfanyl]propan-2-amine
CID 66218983
(2S,3S)-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]-3-methylpentanoic acid
CID 119193744
N-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 46422627

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]-methylamino]butanoic acid?
The IUPAC name of 4-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]-methylamino]butanoic acid (CID 119172636) is 4-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]-methylamino]butanoic acid?
The canonical SMILES for 4-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]-methylamino]butanoic acid is COc1ccc(CSCC(=O)N(C)CCCC(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]-methylamino]butanoic acid?
The InChIKey is SZDKUAUBRFJWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O6S/c1-16(7-3-4-15(19)20)14(18)10-24-9-11-5-6-13(23-2)12(8-11)17(21)22/h5-6,8H,3-4,7,9-10H2,1-2H3,(H,19,20).
What are the key properties of 4-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]-methylamino]butanoic acid?
4-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]-methylamino]butanoic acid has a molecular weight of 356.40 g/mol, XLogP of 2.16, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]-methylamino]butanoic acid is sourced from PubChem (CID 119172636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).