(2S)-2-(3-bromo-N-[2-(2-methoxyacetyl)sulfanylacetyl]-2,6-dimethylanilino)propanoic acid

C16H20BrNO5S — CID 88786746

IUPAC(2S)-2-(3-bromo-N-[2-(2-methoxyacetyl)sulfanylacetyl]-2,6-dimethylanilino)propanoic acid
SMILESCOCC(=O)SCC(=O)N(c1c(C)ccc(Br)c1C)[C@@H](C)C(=O)O
InChIInChI=1S/C16H20BrNO5S/c1-9-5-6-12(17)10(2)15(9)18(11(3)16(21)22)13(19)8-24-14(20)7-23-4/h5-6,11H,7-8H2,1-4H3,(H,21,22)/t11-/m0/s1
InChIKeySXIAQGMCLVPROH-NSHDSACASA-N
MW418.31 g/mol
LogP2.78
Rot. Bonds7

About (2S)-2-(3-bromo-N-[2-(2-methoxyacetyl)sulfanylacetyl]-2,6-dimethylanilino)propanoic acid

(2S)-2-(3-bromo-N-[2-(2-methoxyacetyl)sulfanylacetyl]-2,6-dimethylanilino)propanoic acid (PubChem CID 88786746) has the molecular formula C16H20BrNO5S and a molecular weight of 418.31 g/mol. Its IUPAC name is (2S)-2-(3-bromo-N-[2-(2-methoxyacetyl)sulfanylacetyl]-2,6-dimethylanilino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-bromo-N-[2-(2-methoxyacetyl)sulfanylacetyl]-2,6-dimethylanilino)propanoic acid
PubChem CID88786746
Molecular FormulaC16H20BrNO5S
Molecular Weight418.31 g/mol
Exact Mass417.02
IUPAC Name(2S)-2-(3-bromo-N-[2-(2-methoxyacetyl)sulfanylacetyl]-2,6-dimethylanilino)propanoic acid
SMILESCOCC(=O)SCC(=O)N(c1c(C)ccc(Br)c1C)[C@@H](C)C(=O)O
InChIInChI=1S/C16H20BrNO5S/c1-9-5-6-12(17)10(2)15(9)18(11(3)16(21)22)13(19)8-24-14(20)7-23-4/h5-6,11H,7-8H2,1-4H3,(H,21,22)/t11-/m0/s1
InChIKeySXIAQGMCLVPROH-NSHDSACASA-N
XLogP2.78
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.31
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-bromo-N-[2-(2-methoxyacetyl)sulfanylacetyl]-2,6-dimethylanilino)propanoic acid?
The IUPAC name of (2S)-2-(3-bromo-N-[2-(2-methoxyacetyl)sulfanylacetyl]-2,6-dimethylanilino)propanoic acid (CID 88786746) is (2S)-2-(3-bromo-N-[2-(2-methoxyacetyl)sulfanylacetyl]-2,6-dimethylanilino)propanoic acid.
What is the SMILES notation for (2S)-2-(3-bromo-N-[2-(2-methoxyacetyl)sulfanylacetyl]-2,6-dimethylanilino)propanoic acid?
The canonical SMILES for (2S)-2-(3-bromo-N-[2-(2-methoxyacetyl)sulfanylacetyl]-2,6-dimethylanilino)propanoic acid is COCC(=O)SCC(=O)N(c1c(C)ccc(Br)c1C)[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-(3-bromo-N-[2-(2-methoxyacetyl)sulfanylacetyl]-2,6-dimethylanilino)propanoic acid?
The InChIKey is SXIAQGMCLVPROH-NSHDSACASA-N. The full InChI is InChI=1S/C16H20BrNO5S/c1-9-5-6-12(17)10(2)15(9)18(11(3)16(21)22)13(19)8-24-14(20)7-23-4/h5-6,11H,7-8H2,1-4H3,(H,21,22)/t11-/m0/s1.
What are the key properties of (2S)-2-(3-bromo-N-[2-(2-methoxyacetyl)sulfanylacetyl]-2,6-dimethylanilino)propanoic acid?
(2S)-2-(3-bromo-N-[2-(2-methoxyacetyl)sulfanylacetyl]-2,6-dimethylanilino)propanoic acid has a molecular weight of 418.31 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-bromo-N-[2-(2-methoxyacetyl)sulfanylacetyl]-2,6-dimethylanilino)propanoic acid is sourced from PubChem (CID 88786746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).