(2S)-2-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid

C15H23NO4S — CID 7046734

IUPAC(2S)-2-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1cc(C(C)(C)C)oc1C)C(=O)O
InChIInChI=1S/C15H23NO4S/c1-9-10(8-12(20-9)15(2,3)4)13(17)16-11(14(18)19)6-7-21-5/h8,11H,6-7H2,1-5H3,(H,16,17)(H,18,19)/t11-/m0/s1
InChIKeyWFOGPUUAMVNMPS-NSHDSACASA-N
MW313.42 g/mol
LogP2.82
Rot. Bonds6

About (2S)-2-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid

(2S)-2-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 7046734) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is (2S)-2-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID7046734
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name(2S)-2-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1cc(C(C)(C)C)oc1C)C(=O)O
InChIInChI=1S/C15H23NO4S/c1-9-10(8-12(20-9)15(2,3)4)13(17)16-11(14(18)19)6-7-21-5/h8,11H,6-7H2,1-5H3,(H,16,17)(H,18,19)/t11-/m0/s1
InChIKeyWFOGPUUAMVNMPS-NSHDSACASA-N
XLogP2.82
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[[2-methyl-5-(2-methylpropyl)furan-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 7044303
(2R)-2-[(2,4-dimethylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 30045030
(2R)-2-[(2-fluoro-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906231
(2S)-2-[(2-fluoro-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 62515997
(2R)-2-[[2-(2,2-dimethylpropanoylamino)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 2307063
(2R)-2-[(2,5-dimethylfuran-3-carbonyl)amino]-4-hydroxybutanoic acid
CID 107823373
(2R)-2-[(2,4-dihydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 40553433
(2S)-2-[(2-methoxy-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61152833
(2R)-2-[(1,2-dimethylpyrrole-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 126446498
2-[(2,4-difluorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 16778381
(2S)-2-[(2-chloro-5-hydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 106500234
(2S)-2-[(4-chloro-6-methylpyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 114036564

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid (CID 7046734) is (2S)-2-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1cc(C(C)(C)C)oc1C)C(=O)O.
What is the InChIKey of (2S)-2-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is WFOGPUUAMVNMPS-NSHDSACASA-N. The full InChI is InChI=1S/C15H23NO4S/c1-9-10(8-12(20-9)15(2,3)4)13(17)16-11(14(18)19)6-7-21-5/h8,11H,6-7H2,1-5H3,(H,16,17)(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-2-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 313.42 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 7046734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).