methyl (2S)-2-[(2-acetamidophenyl)sulfonylamino]-3-methylbutanoate

C14H20N2O5S — CID 139182788

IUPACmethyl (2S)-2-[(2-acetamidophenyl)sulfonylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NS(=O)(=O)c1ccccc1NC(C)=O)C(C)C
InChIInChI=1S/C14H20N2O5S/c1-9(2)13(14(18)21-4)16-22(19,20)12-8-6-5-7-11(12)15-10(3)17/h5-9,13,16H,1-4H3,(H,15,17)/t13-/m0/s1
InChIKeyHCPQQGPJTCKECI-ZDUSSCGKSA-N
MW328.39 g/mol
LogP1.12
Rot. Bonds6

About methyl (2S)-2-[(2-acetamidophenyl)sulfonylamino]-3-methylbutanoate

methyl (2S)-2-[(2-acetamidophenyl)sulfonylamino]-3-methylbutanoate (PubChem CID 139182788) has the molecular formula C14H20N2O5S and a molecular weight of 328.39 g/mol. Its IUPAC name is methyl (2S)-2-[(2-acetamidophenyl)sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-acetamidophenyl)sulfonylamino]-3-methylbutanoate
PubChem CID139182788
Molecular FormulaC14H20N2O5S
Molecular Weight328.39 g/mol
Exact Mass328.11
IUPAC Namemethyl (2S)-2-[(2-acetamidophenyl)sulfonylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NS(=O)(=O)c1ccccc1NC(C)=O)C(C)C
InChIInChI=1S/C14H20N2O5S/c1-9(2)13(14(18)21-4)16-22(19,20)12-8-6-5-7-11(12)15-10(3)17/h5-9,13,16H,1-4H3,(H,15,17)/t13-/m0/s1
InChIKeyHCPQQGPJTCKECI-ZDUSSCGKSA-N
XLogP1.12
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-acetamidophenyl)sulfonylamino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[(2-acetamidophenyl)sulfonylamino]-3-methylbutanoate (CID 139182788) is methyl (2S)-2-[(2-acetamidophenyl)sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(2-acetamidophenyl)sulfonylamino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[(2-acetamidophenyl)sulfonylamino]-3-methylbutanoate is COC(=O)[C@@H](NS(=O)(=O)c1ccccc1NC(C)=O)C(C)C.
What is the InChIKey of methyl (2S)-2-[(2-acetamidophenyl)sulfonylamino]-3-methylbutanoate?
The InChIKey is HCPQQGPJTCKECI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H20N2O5S/c1-9(2)13(14(18)21-4)16-22(19,20)12-8-6-5-7-11(12)15-10(3)17/h5-9,13,16H,1-4H3,(H,15,17)/t13-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-acetamidophenyl)sulfonylamino]-3-methylbutanoate?
methyl (2S)-2-[(2-acetamidophenyl)sulfonylamino]-3-methylbutanoate has a molecular weight of 328.39 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-acetamidophenyl)sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 139182788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).