3-methyl-2-(2-phenylmethoxyethylsulfonylamino)butanoic acid

C14H21NO5S — CID 122067769

IUPAC3-methyl-2-(2-phenylmethoxyethylsulfonylamino)butanoic acid
SMILESCC(C)C(NS(=O)(=O)CCOCc1ccccc1)C(=O)O
InChIInChI=1S/C14H21NO5S/c1-11(2)13(14(16)17)15-21(18,19)9-8-20-10-12-6-4-3-5-7-12/h3-7,11,13,15H,8-10H2,1-2H3,(H,16,17)
InChIKeyPSCIVKIUOVOVCK-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.23
Rot. Bonds9

About 3-methyl-2-(2-phenylmethoxyethylsulfonylamino)butanoic acid

3-methyl-2-(2-phenylmethoxyethylsulfonylamino)butanoic acid (PubChem CID 122067769) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is 3-methyl-2-(2-phenylmethoxyethylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(2-phenylmethoxyethylsulfonylamino)butanoic acid
PubChem CID122067769
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name3-methyl-2-(2-phenylmethoxyethylsulfonylamino)butanoic acid
SMILESCC(C)C(NS(=O)(=O)CCOCc1ccccc1)C(=O)O
InChIInChI=1S/C14H21NO5S/c1-11(2)13(14(16)17)15-21(18,19)9-8-20-10-12-6-4-3-5-7-12/h3-7,11,13,15H,8-10H2,1-2H3,(H,16,17)
InChIKeyPSCIVKIUOVOVCK-UHFFFAOYSA-N
XLogP1.23
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethoxyethylsulfonylamino)-3-methylbutanoic acid
CID 63245503
(2R)-2-phenyl-2-(3-phenylmethoxypropylsulfonylamino)acetic acid
CID 114286000
(2R,3R)-3-hydroxy-2-(2-phenylethylsulfonylamino)butanoic acid
CID 11748178
(2S,3R)-3-hydroxy-2-(2-phenylethylsulfonylamino)butanoic acid
CID 10891492
2-[[3-(methoxymethyl)phenyl]sulfonylamino]-3-methylbutanoic acid
CID 122068021
2-(2-ethoxyethylsulfonylamino)-3-phenylpropanoic acid
CID 63246185
2-(4-methoxybutylsulfonylamino)-3-methylbutanoic acid
CID 122067962
2-(2-methoxyethylsulfonylamino)-3-phenylpropanoic acid
CID 55009884
3-methyl-2-(3-methylbutylsulfonylamino)butanoic acid
CID 63856585
2-[(3-bromophenyl)methylsulfonylamino]-3-methylbutanoic acid
CID 122067840
(2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane
CID 158887122
3-oxo-2-[2-[4-(2-phenylmethoxyethylsulfonyl)phenyl]ethyl]butanoic acid
CID 54421848

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-phenylmethoxyethylsulfonylamino)butanoic acid?
The IUPAC name of 3-methyl-2-(2-phenylmethoxyethylsulfonylamino)butanoic acid (CID 122067769) is 3-methyl-2-(2-phenylmethoxyethylsulfonylamino)butanoic acid.
What is the SMILES notation for 3-methyl-2-(2-phenylmethoxyethylsulfonylamino)butanoic acid?
The canonical SMILES for 3-methyl-2-(2-phenylmethoxyethylsulfonylamino)butanoic acid is CC(C)C(NS(=O)(=O)CCOCc1ccccc1)C(=O)O.
What is the InChIKey of 3-methyl-2-(2-phenylmethoxyethylsulfonylamino)butanoic acid?
The InChIKey is PSCIVKIUOVOVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-11(2)13(14(16)17)15-21(18,19)9-8-20-10-12-6-4-3-5-7-12/h3-7,11,13,15H,8-10H2,1-2H3,(H,16,17).
What are the key properties of 3-methyl-2-(2-phenylmethoxyethylsulfonylamino)butanoic acid?
3-methyl-2-(2-phenylmethoxyethylsulfonylamino)butanoic acid has a molecular weight of 315.39 g/mol, XLogP of 1.23, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-phenylmethoxyethylsulfonylamino)butanoic acid is sourced from PubChem (CID 122067769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).