methyl (2S)-2-[(4-bromophenyl)methyl-(2-methoxyethylsulfonyl)amino]propanoate

C14H20BrNO5S — CID 44602037

IUPACmethyl (2S)-2-[(4-bromophenyl)methyl-(2-methoxyethylsulfonyl)amino]propanoate
SMILESCOCCS(=O)(=O)N(Cc1ccc(Br)cc1)[C@@H](C)C(=O)OC
InChIInChI=1S/C14H20BrNO5S/c1-11(14(17)21-3)16(22(18,19)9-8-20-2)10-12-4-6-13(15)7-5-12/h4-7,11H,8-10H2,1-3H3/t11-/m0/s1
InChIKeyWVAAFJYSNPUHNV-NSHDSACASA-N
MW394.29 g/mol
LogP1.79
Rot. Bonds8

About methyl (2S)-2-[(4-bromophenyl)methyl-(2-methoxyethylsulfonyl)amino]propanoate

methyl (2S)-2-[(4-bromophenyl)methyl-(2-methoxyethylsulfonyl)amino]propanoate (PubChem CID 44602037) has the molecular formula C14H20BrNO5S and a molecular weight of 394.29 g/mol. Its IUPAC name is methyl (2S)-2-[(4-bromophenyl)methyl-(2-methoxyethylsulfonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-bromophenyl)methyl-(2-methoxyethylsulfonyl)amino]propanoate
PubChem CID44602037
Molecular FormulaC14H20BrNO5S
Molecular Weight394.29 g/mol
Exact Mass393.02
IUPAC Namemethyl (2S)-2-[(4-bromophenyl)methyl-(2-methoxyethylsulfonyl)amino]propanoate
SMILESCOCCS(=O)(=O)N(Cc1ccc(Br)cc1)[C@@H](C)C(=O)OC
InChIInChI=1S/C14H20BrNO5S/c1-11(14(17)21-3)16(22(18,19)9-8-20-2)10-12-4-6-13(15)7-5-12/h4-7,11H,8-10H2,1-3H3/t11-/m0/s1
InChIKeyWVAAFJYSNPUHNV-NSHDSACASA-N
XLogP1.79
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.29
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-bromophenyl)methyl-(2-methoxyethylsulfonyl)amino]propanoate?
The IUPAC name of methyl (2S)-2-[(4-bromophenyl)methyl-(2-methoxyethylsulfonyl)amino]propanoate (CID 44602037) is methyl (2S)-2-[(4-bromophenyl)methyl-(2-methoxyethylsulfonyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(4-bromophenyl)methyl-(2-methoxyethylsulfonyl)amino]propanoate?
The canonical SMILES for methyl (2S)-2-[(4-bromophenyl)methyl-(2-methoxyethylsulfonyl)amino]propanoate is COCCS(=O)(=O)N(Cc1ccc(Br)cc1)[C@@H](C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[(4-bromophenyl)methyl-(2-methoxyethylsulfonyl)amino]propanoate?
The InChIKey is WVAAFJYSNPUHNV-NSHDSACASA-N. The full InChI is InChI=1S/C14H20BrNO5S/c1-11(14(17)21-3)16(22(18,19)9-8-20-2)10-12-4-6-13(15)7-5-12/h4-7,11H,8-10H2,1-3H3/t11-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-bromophenyl)methyl-(2-methoxyethylsulfonyl)amino]propanoate?
methyl (2S)-2-[(4-bromophenyl)methyl-(2-methoxyethylsulfonyl)amino]propanoate has a molecular weight of 394.29 g/mol, XLogP of 1.79, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-bromophenyl)methyl-(2-methoxyethylsulfonyl)amino]propanoate is sourced from PubChem (CID 44602037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).