3-methylsulfanyl-2-[[2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoic acid

C18H21NO6S — CID 5237987

IUPAC3-methylsulfanyl-2-[[2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoic acid
SMILESCSCC(NC(=O)COc1ccc2c(C)c(C)c(=O)oc2c1C)C(=O)O
InChIInChI=1S/C18H21NO6S/c1-9-10(2)18(23)25-16-11(3)14(6-5-12(9)16)24-7-15(20)19-13(8-26-4)17(21)22/h5-6,13H,7-8H2,1-4H3,(H,19,20)(H,21,22)
InChIKeyZLKKHMKSMWDAMQ-UHFFFAOYSA-N
MW379.43 g/mol
LogP2.03
Rot. Bonds7

About 3-methylsulfanyl-2-[[2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoic acid

3-methylsulfanyl-2-[[2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoic acid (PubChem CID 5237987) has the molecular formula C18H21NO6S and a molecular weight of 379.43 g/mol. Its IUPAC name is 3-methylsulfanyl-2-[[2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-methylsulfanyl-2-[[2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoic acid
PubChem CID5237987
Molecular FormulaC18H21NO6S
Molecular Weight379.43 g/mol
Exact Mass379.11
IUPAC Name3-methylsulfanyl-2-[[2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoic acid
SMILESCSCC(NC(=O)COc1ccc2c(C)c(C)c(=O)oc2c1C)C(=O)O
InChIInChI=1S/C18H21NO6S/c1-9-10(2)18(23)25-16-11(3)14(6-5-12(9)16)24-7-15(20)19-13(8-26-4)17(21)22/h5-6,13H,7-8H2,1-4H3,(H,19,20)(H,21,22)
InChIKeyZLKKHMKSMWDAMQ-UHFFFAOYSA-N
XLogP2.03
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 52.03
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

N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetamide
CID 110205913
(2S)-2-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]propanoic acid
CID 6851445
2-[[2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]butanedioic acid
CID 71951004
2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 4204072
5-(carbamoylamino)-2-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]pentanoic acid
CID 3441402
3-methyl-2-[[2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]amino]butanoic acid
CID 3818637
(2R)-2-[[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylpentanoic acid
CID 44667762
3-methyl-N-propan-2-yl-2-[[2-[[2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetyl]amino]acetyl]amino]pentanamide
CID 73256610
(2R)-4-methyl-2-[[(2S)-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]pentanoic acid
CID 51422538
5-(carbamoylamino)-2-[[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanoic acid
CID 3412961
2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanedioic acid
CID 71949431
(2R)-2-[[2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetyl]amino]-2-phenylacetic acid
CID 6353187

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-2-[[2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoic acid?
The IUPAC name of 3-methylsulfanyl-2-[[2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoic acid (CID 5237987) is 3-methylsulfanyl-2-[[2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoic acid.
What is the SMILES notation for 3-methylsulfanyl-2-[[2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoic acid?
The canonical SMILES for 3-methylsulfanyl-2-[[2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoic acid is CSCC(NC(=O)COc1ccc2c(C)c(C)c(=O)oc2c1C)C(=O)O.
What is the InChIKey of 3-methylsulfanyl-2-[[2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoic acid?
The InChIKey is ZLKKHMKSMWDAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO6S/c1-9-10(2)18(23)25-16-11(3)14(6-5-12(9)16)24-7-15(20)19-13(8-26-4)17(21)22/h5-6,13H,7-8H2,1-4H3,(H,19,20)(H,21,22).
What are the key properties of 3-methylsulfanyl-2-[[2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoic acid?
3-methylsulfanyl-2-[[2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoic acid has a molecular weight of 379.43 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-2-[[2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoic acid is sourced from PubChem (CID 5237987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).