3-benzylsulfanyl-2-[[2-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]propanoic acid

C27H27NO6S — CID 3518791

IUPAC3-benzylsulfanyl-2-[[2-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]propanoic acid
SMILESCc1oc2c(C)c3oc(=O)c(CC(=O)NC(CSCc4ccccc4)C(=O)O)c(C)c3cc2c1C
InChIInChI=1S/C27H27NO6S/c1-14-17(4)33-24-16(3)25-20(10-19(14)24)15(2)21(27(32)34-25)11-23(29)28-22(26(30)31)13-35-12-18-8-6-5-7-9-18/h5-10,22H,11-13H2,1-4H3,(H,28,29)(H,30,31)
InChIKeyMNXHZTOHIHAFKG-UHFFFAOYSA-N
MW493.58 g/mol
LogP4.82
Rot. Bonds8

About 3-benzylsulfanyl-2-[[2-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]propanoic acid

3-benzylsulfanyl-2-[[2-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]propanoic acid (PubChem CID 3518791) has the molecular formula C27H27NO6S and a molecular weight of 493.58 g/mol. Its IUPAC name is 3-benzylsulfanyl-2-[[2-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-benzylsulfanyl-2-[[2-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]propanoic acid
PubChem CID3518791
Molecular FormulaC27H27NO6S
Molecular Weight493.58 g/mol
Exact Mass493.16
IUPAC Name3-benzylsulfanyl-2-[[2-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]propanoic acid
SMILESCc1oc2c(C)c3oc(=O)c(CC(=O)NC(CSCc4ccccc4)C(=O)O)c(C)c3cc2c1C
InChIInChI=1S/C27H27NO6S/c1-14-17(4)33-24-16(3)25-20(10-19(14)24)15(2)21(27(32)34-25)11-23(29)28-22(26(30)31)13-35-12-18-8-6-5-7-9-18/h5-10,22H,11-13H2,1-4H3,(H,28,29)(H,30,31)
InChIKeyMNXHZTOHIHAFKG-UHFFFAOYSA-N
XLogP4.82
TPSA109.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.58
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

2-phenyl-2-[[2-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]acetic acid
CID 4594138
3-[[3-benzylsulfanyl-2-[[2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]propanoyl]amino]propanoic acid
CID 73399959
3-benzylsulfanyl-2-[2-[3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoylamino]propanoic acid
CID 73399849
(2R)-3-benzylsulfanyl-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]propanoic acid
CID 6851200
2-[[2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]-3-phenylpropanoic acid
CID 5157015
2-[[3-benzylsulfanyl-2-[[2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]propanoyl]amino]acetic acid
CID 73400133
2-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]butanoic acid
CID 3836885
4-methylsulfanyl-2-[[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]butanoic acid
CID 3715407
3-phenyl-2-[[2-(2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]propanoic acid
CID 73256609
(2S)-2-[[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]butanoic acid
CID 5417157
(2S)-2-[3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid
CID 6851181
N-(2-hydroxy-1-phenylethyl)-3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
CID 123132741

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-2-[[2-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]propanoic acid?
The IUPAC name of 3-benzylsulfanyl-2-[[2-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]propanoic acid (CID 3518791) is 3-benzylsulfanyl-2-[[2-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]propanoic acid.
What is the SMILES notation for 3-benzylsulfanyl-2-[[2-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]propanoic acid?
The canonical SMILES for 3-benzylsulfanyl-2-[[2-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]propanoic acid is Cc1oc2c(C)c3oc(=O)c(CC(=O)NC(CSCc4ccccc4)C(=O)O)c(C)c3cc2c1C.
What is the InChIKey of 3-benzylsulfanyl-2-[[2-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]propanoic acid?
The InChIKey is MNXHZTOHIHAFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO6S/c1-14-17(4)33-24-16(3)25-20(10-19(14)24)15(2)21(27(32)34-25)11-23(29)28-22(26(30)31)13-35-12-18-8-6-5-7-9-18/h5-10,22H,11-13H2,1-4H3,(H,28,29)(H,30,31).
What are the key properties of 3-benzylsulfanyl-2-[[2-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]propanoic acid?
3-benzylsulfanyl-2-[[2-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]propanoic acid has a molecular weight of 493.58 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-2-[[2-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 3518791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).