methyl 2-[[5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoate

C23H31NO4S — CID 21046594

IUPACmethyl 2-[[5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)c1ccc(Cc2cc(C(C)(C)C)ccc2C)o1
InChIInChI=1S/C23H31NO4S/c1-15-7-8-17(23(2,3)4)13-16(15)14-18-9-10-20(28-18)21(25)24-19(11-12-29-6)22(26)27-5/h7-10,13,19H,11-12,14H2,1-6H3,(H,24,25)
InChIKeyMYVXGGQQJKKLRY-UHFFFAOYSA-N
MW417.57 g/mol
LogP4.50
Rot. Bonds8

About methyl 2-[[5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoate

methyl 2-[[5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoate (PubChem CID 21046594) has the molecular formula C23H31NO4S and a molecular weight of 417.57 g/mol. Its IUPAC name is methyl 2-[[5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoate
PubChem CID21046594
Molecular FormulaC23H31NO4S
Molecular Weight417.57 g/mol
Exact Mass417.20
IUPAC Namemethyl 2-[[5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)c1ccc(Cc2cc(C(C)(C)C)ccc2C)o1
InChIInChI=1S/C23H31NO4S/c1-15-7-8-17(23(2,3)4)13-16(15)14-18-9-10-20(28-18)21(25)24-19(11-12-29-6)22(26)27-5/h7-10,13,19H,11-12,14H2,1-6H3,(H,24,25)
InChIKeyMYVXGGQQJKKLRY-UHFFFAOYSA-N
XLogP4.50
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.57
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

methyl (2R)-2-[[5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-carbonyl]amino]-2-phenylacetate
CID 58696995
ethyl (2S)-2-[[5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-carbonyl]amino]-2-phenylacetate;methane
CID 158873821
methyl 4-methylsulfanyl-2-[[5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)methyl]furan-2-carbonyl]amino]butanoate
CID 21046576
methyl 2-[[2-(4-aminophenyl)acetyl]amino]-4-methylsulfanylbutanoate
CID 82545994
5-[(5-tert-butyl-2-methylphenyl)methyl]-N-[(1E)-1-(furan-2-yl)hexa-1,5-dien-3-yl]furan-2-carboxamide
CID 21046691
methyl (2S)-4-methyl-2-[[5-[(2,4,6-trimethylphenyl)methyl]furan-2-carbonyl]amino]pentanoate
CID 58696904
(7-methyl-2-oxochromen-4-yl)methyl 2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 4001367
ethyl 2-[[5-[[2-methoxy-5-(2-methylbutan-2-yl)phenyl]methyl]furan-2-carbonyl]amino]propanoate
CID 21046381
5-[(5-tert-butyl-2-methylphenyl)methyl]-N-[(2-chloro-6-phenoxyphenyl)methyl]furan-2-carboxamide
CID 21047287
methyl 2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]-4-methylsulfanylbutanoate
CID 51065735
(2-amino-2-oxoethyl) (2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982738
ethyl 3-[[5-[[2-methoxy-5-(2-methylbutan-2-yl)phenyl]methyl]furan-2-carbonyl]amino]butanoate
CID 21046378

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-[[5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoate (CID 21046594) is methyl 2-[[5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-[[5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-[[5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoate is COC(=O)C(CCSC)NC(=O)c1ccc(Cc2cc(C(C)(C)C)ccc2C)o1.
What is the InChIKey of methyl 2-[[5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is MYVXGGQQJKKLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO4S/c1-15-7-8-17(23(2,3)4)13-16(15)14-18-9-10-20(28-18)21(25)24-19(11-12-29-6)22(26)27-5/h7-10,13,19H,11-12,14H2,1-6H3,(H,24,25).
What are the key properties of methyl 2-[[5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoate?
methyl 2-[[5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 417.57 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 21046594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).