2-(methylamino)-4-(oxan-4-ylsulfanyl)-2-phenylbutanoic acid

C16H23NO3S — CID 116694719

IUPAC2-(methylamino)-4-(oxan-4-ylsulfanyl)-2-phenylbutanoic acid
SMILESCNC(CCSC1CCOCC1)(C(=O)O)c1ccccc1
InChIInChI=1S/C16H23NO3S/c1-17-16(15(18)19,13-5-3-2-4-6-13)9-12-21-14-7-10-20-11-8-14/h2-6,14,17H,7-12H2,1H3,(H,18,19)
InChIKeyKXRQOOWGGQKDQP-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.49
Rot. Bonds7

About 2-(methylamino)-4-(oxan-4-ylsulfanyl)-2-phenylbutanoic acid

2-(methylamino)-4-(oxan-4-ylsulfanyl)-2-phenylbutanoic acid (PubChem CID 116694719) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 2-(methylamino)-4-(oxan-4-ylsulfanyl)-2-phenylbutanoic acid.

Molecular Properties

Compound Name2-(methylamino)-4-(oxan-4-ylsulfanyl)-2-phenylbutanoic acid
PubChem CID116694719
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name2-(methylamino)-4-(oxan-4-ylsulfanyl)-2-phenylbutanoic acid
SMILESCNC(CCSC1CCOCC1)(C(=O)O)c1ccccc1
InChIInChI=1S/C16H23NO3S/c1-17-16(15(18)19,13-5-3-2-4-6-13)9-12-21-14-7-10-20-11-8-14/h2-6,14,17H,7-12H2,1H3,(H,18,19)
InChIKeyKXRQOOWGGQKDQP-UHFFFAOYSA-N
XLogP2.49
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyclohexylsulfanyl-2-(methylamino)-2-phenylbutanamide
CID 116694645
4-(oxetan-3-ylsulfanyl)-2-phenyl-2-(propylamino)butanoic acid
CID 116694802
4-[cyclopropyl(propyl)amino]-2-(methylamino)-2-phenylbutanoic acid
CID 116693729
2-(ethylamino)-3-(oxan-4-ylsulfanyl)-2-phenylpropanamide
CID 62991235
4-(2-methoxyethylsulfanyl)-2-(methylamino)-2-phenylbutanoic acid
CID 116694492
4-[cyclopropyl(ethyl)amino]-2-(methylamino)-2-phenylbutanoic acid
CID 116693715
2-(ethylamino)-4-(oxan-4-ylsulfanyl)-2-phenylbutanenitrile
CID 116693325
2-(methylamino)-3-(oxolan-2-ylmethylsulfanyl)-2-phenylpropanoic acid
CID 106495672
2-(methylamino)-4-(2-methylfuran-3-yl)sulfanyl-2-phenylbutanoic acid
CID 107782026
methyl 2-(methylamino)-3-(oxetan-3-ylsulfanyl)-2-phenylpropanoate
CID 79326571
N-[2-(oxan-4-ylsulfanyl)ethyl]aniline
CID 62990711
4-cyclopentylsulfanyl-2-(methylamino)-2-phenylbutan-1-ol
CID 116695614

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-4-(oxan-4-ylsulfanyl)-2-phenylbutanoic acid?
The IUPAC name of 2-(methylamino)-4-(oxan-4-ylsulfanyl)-2-phenylbutanoic acid (CID 116694719) is 2-(methylamino)-4-(oxan-4-ylsulfanyl)-2-phenylbutanoic acid.
What is the SMILES notation for 2-(methylamino)-4-(oxan-4-ylsulfanyl)-2-phenylbutanoic acid?
The canonical SMILES for 2-(methylamino)-4-(oxan-4-ylsulfanyl)-2-phenylbutanoic acid is CNC(CCSC1CCOCC1)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-(methylamino)-4-(oxan-4-ylsulfanyl)-2-phenylbutanoic acid?
The InChIKey is KXRQOOWGGQKDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-17-16(15(18)19,13-5-3-2-4-6-13)9-12-21-14-7-10-20-11-8-14/h2-6,14,17H,7-12H2,1H3,(H,18,19).
What are the key properties of 2-(methylamino)-4-(oxan-4-ylsulfanyl)-2-phenylbutanoic acid?
2-(methylamino)-4-(oxan-4-ylsulfanyl)-2-phenylbutanoic acid has a molecular weight of 309.43 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-4-(oxan-4-ylsulfanyl)-2-phenylbutanoic acid is sourced from PubChem (CID 116694719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).