2-[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]-4-methylsulfanylbutanoic acid

C26H29NO6S — CID 3455673

IUPAC2-[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(C)Oc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1C)C(=O)O
InChIInChI=1S/C26H29NO6S/c1-15-19-10-11-22(32-17(3)24(28)27-21(25(29)30)12-13-34-4)16(2)23(19)33-26(31)20(15)14-18-8-6-5-7-9-18/h5-11,17,21H,12-14H2,1-4H3,(H,27,28)(H,29,30)
InChIKeyFOSNWSBVIHEWAE-UHFFFAOYSA-N
MW483.59 g/mol
LogP4.09
Rot. Bonds10

About 2-[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]-4-methylsulfanylbutanoic acid

2-[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 3455673) has the molecular formula C26H29NO6S and a molecular weight of 483.59 g/mol. Its IUPAC name is 2-[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]-4-methylsulfanylbutanoic acid
PubChem CID3455673
Molecular FormulaC26H29NO6S
Molecular Weight483.59 g/mol
Exact Mass483.17
IUPAC Name2-[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(C)Oc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1C)C(=O)O
InChIInChI=1S/C26H29NO6S/c1-15-19-10-11-22(32-17(3)24(28)27-21(25(29)30)12-13-34-4)16(2)23(19)33-26(31)20(15)14-18-8-6-5-7-9-18/h5-11,17,21H,12-14H2,1-4H3,(H,27,28)(H,29,30)
InChIKeyFOSNWSBVIHEWAE-UHFFFAOYSA-N
XLogP4.09
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 54.09
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-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 4204072
(2R)-4-methyl-2-[[(2S)-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]pentanoic acid
CID 51422538
(2R)-2-[3-(carboxymethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxypropanoic acid
CID 907621
2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]propanoic acid
CID 3723610
4-methylsulfanyl-2-(2-phenoxypropanoylamino)butanoic acid
CID 43091787
(2S)-2-[[(2S)-2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]hexanoic acid
CID 6351192
(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) (2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 135639390
(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3769370
(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) (2R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 92509291
2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]acetic acid
CID 3470497
4-methylsulfanyl-2-[[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]butanoic acid
CID 3715407
2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(3-hydroxypropyl)acetamide
CID 4900576

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]-4-methylsulfanylbutanoic acid (CID 3455673) is 2-[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C(C)Oc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1C)C(=O)O.
What is the InChIKey of 2-[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is FOSNWSBVIHEWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO6S/c1-15-19-10-11-22(32-17(3)24(28)27-21(25(29)30)12-13-34-4)16(2)23(19)33-26(31)20(15)14-18-8-6-5-7-9-18/h5-11,17,21H,12-14H2,1-4H3,(H,27,28)(H,29,30).
What are the key properties of 2-[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]-4-methylsulfanylbutanoic acid?
2-[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 483.59 g/mol, XLogP of 4.09, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 3455673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).