2-methyl-4-(2-methylfuran-3-yl)sulfanyl-2-(propylamino)pentanoic acid

C14H23NO3S — CID 107782178

IUPAC2-methyl-4-(2-methylfuran-3-yl)sulfanyl-2-(propylamino)pentanoic acid
SMILESCCCNC(C)(CC(C)Sc1ccoc1C)C(=O)O
InChIInChI=1S/C14H23NO3S/c1-5-7-15-14(4,13(16)17)9-10(2)19-12-6-8-18-11(12)3/h6,8,10,15H,5,7,9H2,1-4H3,(H,16,17)
InChIKeySCKVVVQQBVRZBE-UHFFFAOYSA-N
MW285.41 g/mol
LogP3.30
Rot. Bonds8

About 2-methyl-4-(2-methylfuran-3-yl)sulfanyl-2-(propylamino)pentanoic acid

2-methyl-4-(2-methylfuran-3-yl)sulfanyl-2-(propylamino)pentanoic acid (PubChem CID 107782178) has the molecular formula C14H23NO3S and a molecular weight of 285.41 g/mol. Its IUPAC name is 2-methyl-4-(2-methylfuran-3-yl)sulfanyl-2-(propylamino)pentanoic acid.

Molecular Properties

Compound Name2-methyl-4-(2-methylfuran-3-yl)sulfanyl-2-(propylamino)pentanoic acid
PubChem CID107782178
Molecular FormulaC14H23NO3S
Molecular Weight285.41 g/mol
Exact Mass285.14
IUPAC Name2-methyl-4-(2-methylfuran-3-yl)sulfanyl-2-(propylamino)pentanoic acid
SMILESCCCNC(C)(CC(C)Sc1ccoc1C)C(=O)O
InChIInChI=1S/C14H23NO3S/c1-5-7-15-14(4,13(16)17)9-10(2)19-12-6-8-18-11(12)3/h6,8,10,15H,5,7,9H2,1-4H3,(H,16,17)
InChIKeySCKVVVQQBVRZBE-UHFFFAOYSA-N
XLogP3.30
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

L-Methionine, N-((4E)-5-(2-furanyl)-3-oxo-4-pentenyl)-, methyl ester, (E)-
CID 6448994
L-Methionine, N-((4E)-5-(2-furanyl)-3-oxo-4-pentenyl)-, butyl ester
CID 6448995
3-(furan-2-yl)-N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)prop-2-enamide
CID 71960787
N-[3-(2-methylfuran-3-yl)sulfanylpropyl]acetamide
CID 86816617
(E)-3-(furan-2-yl)-N-(2-hydroxy-2-methyl-4-(methylthio)butyl)acrylamide
CID 71787268
4-[3-(Furan-2-ylmethylsulfanyl)propyl]piperidine-2-carboxylic acid
CID 18446349
2-Amino-4-hydroxy-5-(2-methylfuran-3-yl)sulfanylpentanoic acid
CID 142014869
(2-(Furan-2-ylmethylsulfanyl)-acetylamino)-acetic acid
CID 2817790
butyl (2S)-2-[[5-(furan-2-yl)-3-oxopent-4-enyl]amino]-4-methylsulfanylbutanoate
CID 3074528
tert-butyl 2-[[(E)-5-(furan-2-yl)-3-oxopent-4-enyl]amino]-5-methylsulfanylpentanoate
CID 10451622
FA-Met-OH
CID 11254213
2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 24708036

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-methylfuran-3-yl)sulfanyl-2-(propylamino)pentanoic acid?
The IUPAC name of 2-methyl-4-(2-methylfuran-3-yl)sulfanyl-2-(propylamino)pentanoic acid (CID 107782178) is 2-methyl-4-(2-methylfuran-3-yl)sulfanyl-2-(propylamino)pentanoic acid.
What is the SMILES notation for 2-methyl-4-(2-methylfuran-3-yl)sulfanyl-2-(propylamino)pentanoic acid?
The canonical SMILES for 2-methyl-4-(2-methylfuran-3-yl)sulfanyl-2-(propylamino)pentanoic acid is CCCNC(C)(CC(C)Sc1ccoc1C)C(=O)O.
What is the InChIKey of 2-methyl-4-(2-methylfuran-3-yl)sulfanyl-2-(propylamino)pentanoic acid?
The InChIKey is SCKVVVQQBVRZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3S/c1-5-7-15-14(4,13(16)17)9-10(2)19-12-6-8-18-11(12)3/h6,8,10,15H,5,7,9H2,1-4H3,(H,16,17).
What are the key properties of 2-methyl-4-(2-methylfuran-3-yl)sulfanyl-2-(propylamino)pentanoic acid?
2-methyl-4-(2-methylfuran-3-yl)sulfanyl-2-(propylamino)pentanoic acid has a molecular weight of 285.41 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-methylfuran-3-yl)sulfanyl-2-(propylamino)pentanoic acid is sourced from PubChem (CID 107782178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).