methyl 4-methylsulfanyl-2-[[5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)methyl]furan-2-carbonyl]amino]butanoate

C26H35NO5S — CID 21046576

IUPACmethyl 4-methylsulfanyl-2-[[5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)methyl]furan-2-carbonyl]amino]butanoate
SMILESCOC(=O)C(CCSC)NC(=O)c1ccc(Cc2c(C)c(C)c3c(c2C)CCC(C)(C)O3)o1
InChIInChI=1S/C26H35NO5S/c1-15-16(2)23-19(10-12-26(4,5)32-23)17(3)20(15)14-18-8-9-22(31-18)24(28)27-21(11-13-33-7)25(29)30-6/h8-9,21H,10-14H2,1-7H3,(H,27,28)
InChIKeyIHFVJYGARJYHIX-UHFFFAOYSA-N
MW473.64 g/mol
LogP4.92
Rot. Bonds8

About methyl 4-methylsulfanyl-2-[[5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)methyl]furan-2-carbonyl]amino]butanoate

methyl 4-methylsulfanyl-2-[[5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)methyl]furan-2-carbonyl]amino]butanoate (PubChem CID 21046576) has the molecular formula C26H35NO5S and a molecular weight of 473.64 g/mol. Its IUPAC name is methyl 4-methylsulfanyl-2-[[5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)methyl]furan-2-carbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-methylsulfanyl-2-[[5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)methyl]furan-2-carbonyl]amino]butanoate
PubChem CID21046576
Molecular FormulaC26H35NO5S
Molecular Weight473.64 g/mol
Exact Mass473.22
IUPAC Namemethyl 4-methylsulfanyl-2-[[5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)methyl]furan-2-carbonyl]amino]butanoate
SMILESCOC(=O)C(CCSC)NC(=O)c1ccc(Cc2c(C)c(C)c3c(c2C)CCC(C)(C)O3)o1
InChIInChI=1S/C26H35NO5S/c1-15-16(2)23-19(10-12-26(4,5)32-23)17(3)20(15)14-18-8-9-22(31-18)24(28)27-21(11-13-33-7)25(29)30-6/h8-9,21H,10-14H2,1-7H3,(H,27,28)
InChIKeyIHFVJYGARJYHIX-UHFFFAOYSA-N
XLogP4.92
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.64
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-methylsulfanyl-2-[[5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)methyl]furan-2-carbonyl]amino]butanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoate
CID 21046594
methyl (2S)-4-methyl-2-[[5-[(2,4,6-trimethylphenyl)methyl]furan-2-carbonyl]amino]pentanoate
CID 58696904
methyl (2S)-2-[(4-amino-3-ethoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 67565297
methyl (2S)-2-[[3-(methylaminomethyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 22862374
2-[[2-(5-methoxy-4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 73399439
methyl 2-[[2-(4-aminophenyl)acetyl]amino]-4-methylsulfanylbutanoate
CID 82545994
methyl (2S)-2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 2213237
methyl (2R)-2-[[4-[(2-acetamidoacetyl)amino]benzoyl]amino]-4-methylsulfanylbutanoate
CID 59722434
methyl (2S)-2-[[2-[[2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 10864915
methyl 2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]-4-methylsulfanylbutanoate
CID 51065735
methyl 4-methylsulfanyl-2-[(4-pyrrol-1-ylbenzoyl)amino]butanoate
CID 74509719
methyl (2S)-2-[(2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoate
CID 2013447

Frequently Asked Questions

What is the IUPAC name of methyl 4-methylsulfanyl-2-[[5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)methyl]furan-2-carbonyl]amino]butanoate?
The IUPAC name of methyl 4-methylsulfanyl-2-[[5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)methyl]furan-2-carbonyl]amino]butanoate (CID 21046576) is methyl 4-methylsulfanyl-2-[[5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)methyl]furan-2-carbonyl]amino]butanoate.
What is the SMILES notation for methyl 4-methylsulfanyl-2-[[5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)methyl]furan-2-carbonyl]amino]butanoate?
The canonical SMILES for methyl 4-methylsulfanyl-2-[[5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)methyl]furan-2-carbonyl]amino]butanoate is COC(=O)C(CCSC)NC(=O)c1ccc(Cc2c(C)c(C)c3c(c2C)CCC(C)(C)O3)o1.
What is the InChIKey of methyl 4-methylsulfanyl-2-[[5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)methyl]furan-2-carbonyl]amino]butanoate?
The InChIKey is IHFVJYGARJYHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO5S/c1-15-16(2)23-19(10-12-26(4,5)32-23)17(3)20(15)14-18-8-9-22(31-18)24(28)27-21(11-13-33-7)25(29)30-6/h8-9,21H,10-14H2,1-7H3,(H,27,28).
What are the key properties of methyl 4-methylsulfanyl-2-[[5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)methyl]furan-2-carbonyl]amino]butanoate?
methyl 4-methylsulfanyl-2-[[5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)methyl]furan-2-carbonyl]amino]butanoate has a molecular weight of 473.64 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylsulfanyl-2-[[5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)methyl]furan-2-carbonyl]amino]butanoate is sourced from PubChem (CID 21046576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).