2-[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoylamino]-4-methylsulfanylbutanoic acid

C21H25NO6S — CID 3329202

IUPAC2-[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(C)Oc1cc(C)cc2oc(=O)c3c(c12)CCC3)C(=O)O
InChIInChI=1S/C21H25NO6S/c1-11-9-16(18-13-5-4-6-14(13)21(26)28-17(18)10-11)27-12(2)19(23)22-15(20(24)25)7-8-29-3/h9-10,12,15H,4-8H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyVAUGZIRBCJRMHN-UHFFFAOYSA-N
MW419.50 g/mol
LogP2.68
Rot. Bonds8

About 2-[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoylamino]-4-methylsulfanylbutanoic acid

2-[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 3329202) has the molecular formula C21H25NO6S and a molecular weight of 419.50 g/mol. Its IUPAC name is 2-[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoylamino]-4-methylsulfanylbutanoic acid
PubChem CID3329202
Molecular FormulaC21H25NO6S
Molecular Weight419.50 g/mol
Exact Mass419.14
IUPAC Name2-[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(C)Oc1cc(C)cc2oc(=O)c3c(c12)CCC3)C(=O)O
InChIInChI=1S/C21H25NO6S/c1-11-9-16(18-13-5-4-6-14(13)21(26)28-17(18)10-11)27-12(2)19(23)22-15(20(24)25)7-8-29-3/h9-10,12,15H,4-8H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyVAUGZIRBCJRMHN-UHFFFAOYSA-N
XLogP2.68
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 52.68
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

(2R)-4-methyl-2-[2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoylamino]pentanoic acid
CID 163358700
2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoic acid
CID 2771991
(2S)-3-methyl-2-[[(2R)-2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoyl]amino]butanoic acid
CID 42235190
2-[[2-[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoylamino]acetyl]amino]acetic acid
CID 3748403
methyl (2R)-2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoate
CID 854485
methyl 2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoate
CID 2867068
(2S)-2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]-N-(pyridin-4-ylmethyl)propanamide
CID 7632747
2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanamide
CID 4903416
(2S)-2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanamide
CID 7583178
(2R)-N-(3-imidazol-1-ylpropyl)-2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanamide
CID 40512592
3-benzylsulfanyl-2-[[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetyl]amino]-N-propan-2-ylpropanamide
CID 73401430
(2R)-2-[[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetyl]amino]-2-phenylacetic acid
CID 6351933

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoylamino]-4-methylsulfanylbutanoic acid (CID 3329202) is 2-[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoylamino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C(C)Oc1cc(C)cc2oc(=O)c3c(c12)CCC3)C(=O)O.
What is the InChIKey of 2-[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is VAUGZIRBCJRMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6S/c1-11-9-16(18-13-5-4-6-14(13)21(26)28-17(18)10-11)27-12(2)19(23)22-15(20(24)25)7-8-29-3/h9-10,12,15H,4-8H2,1-3H3,(H,22,23)(H,24,25).
What are the key properties of 2-[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoylamino]-4-methylsulfanylbutanoic acid?
2-[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 419.50 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 3329202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).