2-(methoxycarbonylamino)-2-(2-methylsulfonylethyl)-4-phenylbutanoic acid

C15H21NO6S — CID 22225787

IUPAC2-(methoxycarbonylamino)-2-(2-methylsulfonylethyl)-4-phenylbutanoic acid
SMILESCOC(=O)NC(CCc1ccccc1)(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C15H21NO6S/c1-22-14(19)16-15(13(17)18,10-11-23(2,20)21)9-8-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyQVYAIUXUVFTZQV-UHFFFAOYSA-N
MW343.40 g/mol
LogP1.23
Rot. Bonds8

About 2-(methoxycarbonylamino)-2-(2-methylsulfonylethyl)-4-phenylbutanoic acid

2-(methoxycarbonylamino)-2-(2-methylsulfonylethyl)-4-phenylbutanoic acid (PubChem CID 22225787) has the molecular formula C15H21NO6S and a molecular weight of 343.40 g/mol. Its IUPAC name is 2-(methoxycarbonylamino)-2-(2-methylsulfonylethyl)-4-phenylbutanoic acid.

Molecular Properties

Compound Name2-(methoxycarbonylamino)-2-(2-methylsulfonylethyl)-4-phenylbutanoic acid
PubChem CID22225787
Molecular FormulaC15H21NO6S
Molecular Weight343.40 g/mol
Exact Mass343.11
IUPAC Name2-(methoxycarbonylamino)-2-(2-methylsulfonylethyl)-4-phenylbutanoic acid
SMILESCOC(=O)NC(CCc1ccccc1)(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C15H21NO6S/c1-22-14(19)16-15(13(17)18,10-11-23(2,20)21)9-8-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyQVYAIUXUVFTZQV-UHFFFAOYSA-N
XLogP1.23
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(methoxycarbonylamino)-2-(2-methylsulfonylethyl)-4-phenylbutanoic acid?
The IUPAC name of 2-(methoxycarbonylamino)-2-(2-methylsulfonylethyl)-4-phenylbutanoic acid (CID 22225787) is 2-(methoxycarbonylamino)-2-(2-methylsulfonylethyl)-4-phenylbutanoic acid.
What is the SMILES notation for 2-(methoxycarbonylamino)-2-(2-methylsulfonylethyl)-4-phenylbutanoic acid?
The canonical SMILES for 2-(methoxycarbonylamino)-2-(2-methylsulfonylethyl)-4-phenylbutanoic acid is COC(=O)NC(CCc1ccccc1)(CCS(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-(methoxycarbonylamino)-2-(2-methylsulfonylethyl)-4-phenylbutanoic acid?
The InChIKey is QVYAIUXUVFTZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO6S/c1-22-14(19)16-15(13(17)18,10-11-23(2,20)21)9-8-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3,(H,16,19)(H,17,18).
What are the key properties of 2-(methoxycarbonylamino)-2-(2-methylsulfonylethyl)-4-phenylbutanoic acid?
2-(methoxycarbonylamino)-2-(2-methylsulfonylethyl)-4-phenylbutanoic acid has a molecular weight of 343.40 g/mol, XLogP of 1.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxycarbonylamino)-2-(2-methylsulfonylethyl)-4-phenylbutanoic acid is sourced from PubChem (CID 22225787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).