(2S)-3-methyl-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]pentanoic acid

C13H19NO4S — CID 61172054

IUPAC(2S)-3-methyl-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]pentanoic acid
SMILESCCC(C)[C@H](NC(=O)c1ccc(CSC)o1)C(=O)O
InChIInChI=1S/C13H19NO4S/c1-4-8(2)11(13(16)17)14-12(15)10-6-5-9(18-10)7-19-3/h5-6,8,11H,4,7H2,1-3H3,(H,14,15)(H,16,17)/t8?,11-/m0/s1
InChIKeyHDKLUFYMXQIKHB-LYNSQETBSA-N
MW285.37 g/mol
LogP2.37
Rot. Bonds7

About (2S)-3-methyl-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]pentanoic acid

(2S)-3-methyl-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]pentanoic acid (PubChem CID 61172054) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]pentanoic acid
PubChem CID61172054
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Name(2S)-3-methyl-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]pentanoic acid
SMILESCCC(C)[C@H](NC(=O)c1ccc(CSC)o1)C(=O)O
InChIInChI=1S/C13H19NO4S/c1-4-8(2)11(13(16)17)14-12(15)10-6-5-9(18-10)7-19-3/h5-6,8,11H,4,7H2,1-3H3,(H,14,15)(H,16,17)/t8?,11-/m0/s1
InChIKeyHDKLUFYMXQIKHB-LYNSQETBSA-N
XLogP2.37
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-3-methyl-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]pentanoic acid with MolForge

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Related Compounds

N-(4-hydroxy-3-methylbutan-2-yl)-5-(methylsulfanylmethyl)furan-2-carboxamide
CID 113339313
4-methyl-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]pentanoic acid
CID 43170140
(2R)-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]-2-phenylacetic acid
CID 61145316
N-(1-hydroxy-3-methylbutan-2-yl)-5-(methylsulfanylmethyl)furan-2-carboxamide
CID 79253016
2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]pentanedioic acid
CID 60830807
N-methyl-5-(methylsulfanylmethyl)furan-2-carboxamide
CID 60637044
(2R)-5-amino-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]-5-oxopentanoic acid
CID 107829842
N-[(1R)-2-hydroxy-1-phenylethyl]-5-(methylsulfanylmethyl)furan-2-carboxamide
CID 103944448
2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]-4-methylsulfonylbutanoic acid
CID 43358779
2-[[5-(diethylaminomethyl)furan-2-carbonyl]amino]-3-hydroxybutanoic acid
CID 43170259
2-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]butanoic acid
CID 43469217
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-(methylsulfanylmethyl)furan-2-carboxamide
CID 113435006

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]pentanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]pentanoic acid (CID 61172054) is (2S)-3-methyl-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]pentanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]pentanoic acid is CCC(C)[C@H](NC(=O)c1ccc(CSC)o1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]pentanoic acid?
The InChIKey is HDKLUFYMXQIKHB-LYNSQETBSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-4-8(2)11(13(16)17)14-12(15)10-6-5-9(18-10)7-19-3/h5-6,8,11H,4,7H2,1-3H3,(H,14,15)(H,16,17)/t8?,11-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]pentanoic acid?
(2S)-3-methyl-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]pentanoic acid has a molecular weight of 285.37 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 61172054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).