2-(methylamino)-4-(2-methylfuran-3-yl)sulfanyl-2-phenylbutanoic acid

C16H19NO3S — CID 107782026

IUPAC2-(methylamino)-4-(2-methylfuran-3-yl)sulfanyl-2-phenylbutanoic acid
SMILESCNC(CCSc1ccoc1C)(C(=O)O)c1ccccc1
InChIInChI=1S/C16H19NO3S/c1-12-14(8-10-20-12)21-11-9-16(17-2,15(18)19)13-6-4-3-5-7-13/h3-8,10,17H,9,11H2,1-2H3,(H,18,19)
InChIKeyWTYRZOBLOLHZTL-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.27
Rot. Bonds7

About 2-(methylamino)-4-(2-methylfuran-3-yl)sulfanyl-2-phenylbutanoic acid

2-(methylamino)-4-(2-methylfuran-3-yl)sulfanyl-2-phenylbutanoic acid (PubChem CID 107782026) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 2-(methylamino)-4-(2-methylfuran-3-yl)sulfanyl-2-phenylbutanoic acid.

Molecular Properties

Compound Name2-(methylamino)-4-(2-methylfuran-3-yl)sulfanyl-2-phenylbutanoic acid
PubChem CID107782026
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name2-(methylamino)-4-(2-methylfuran-3-yl)sulfanyl-2-phenylbutanoic acid
SMILESCNC(CCSc1ccoc1C)(C(=O)O)c1ccccc1
InChIInChI=1S/C16H19NO3S/c1-12-14(8-10-20-12)21-11-9-16(17-2,15(18)19)13-6-4-3-5-7-13/h3-8,10,17H,9,11H2,1-2H3,(H,18,19)
InChIKeyWTYRZOBLOLHZTL-UHFFFAOYSA-N
XLogP3.27
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-2-methyl-4-(2-methylfuran-3-yl)sulfanylbutanoic acid
CID 107782239
4-(2-methoxyethylsulfanyl)-2-(methylamino)-2-phenylbutanoic acid
CID 116694492
2-(methylamino)-4-(oxan-4-ylsulfanyl)-2-phenylbutanoic acid
CID 116694719
methyl 2-(methylamino)-4-(3-methylbutylsulfanyl)-2-phenylbutanoate
CID 107756352
ethyl 2-(methylamino)-2-phenyl-4-propan-2-ylsulfanylbutanoate
CID 116694659
ethyl 4-(2-hydroxyethylsulfanyl)-2-(methylamino)-2-phenylbutanoate
CID 116694506
3-(2-bromophenyl)sulfanyl-2-(methylamino)-2-phenylpropanoic acid
CID 63464763
1-(2-methylfuran-3-yl)sulfanyl-3-phenylpropan-2-one
CID 107781253
2-(methylamino)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-phenylpropanoic acid
CID 62255455
4-[cyclopropyl(propyl)amino]-2-(methylamino)-2-phenylbutanoic acid
CID 116693729
2-(methylamino)-2-phenyl-4-pyridin-4-ylsulfanylbutanamide
CID 116694816
methyl 2-methyl-2-(methylamino)-3-(2-methylfuran-3-yl)sulfanylpropanoate
CID 107782218

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-4-(2-methylfuran-3-yl)sulfanyl-2-phenylbutanoic acid?
The IUPAC name of 2-(methylamino)-4-(2-methylfuran-3-yl)sulfanyl-2-phenylbutanoic acid (CID 107782026) is 2-(methylamino)-4-(2-methylfuran-3-yl)sulfanyl-2-phenylbutanoic acid.
What is the SMILES notation for 2-(methylamino)-4-(2-methylfuran-3-yl)sulfanyl-2-phenylbutanoic acid?
The canonical SMILES for 2-(methylamino)-4-(2-methylfuran-3-yl)sulfanyl-2-phenylbutanoic acid is CNC(CCSc1ccoc1C)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-(methylamino)-4-(2-methylfuran-3-yl)sulfanyl-2-phenylbutanoic acid?
The InChIKey is WTYRZOBLOLHZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-12-14(8-10-20-12)21-11-9-16(17-2,15(18)19)13-6-4-3-5-7-13/h3-8,10,17H,9,11H2,1-2H3,(H,18,19).
What are the key properties of 2-(methylamino)-4-(2-methylfuran-3-yl)sulfanyl-2-phenylbutanoic acid?
2-(methylamino)-4-(2-methylfuran-3-yl)sulfanyl-2-phenylbutanoic acid has a molecular weight of 305.40 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-4-(2-methylfuran-3-yl)sulfanyl-2-phenylbutanoic acid is sourced from PubChem (CID 107782026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).