N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetamide

C19H25NO5S — CID 110205913

IUPACN-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetamide
SMILESCSCC[C@@H](CO)NC(=O)COc1ccc2c(C)c(C)c(=O)oc2c1C
InChIInChI=1S/C19H25NO5S/c1-11-12(2)19(23)25-18-13(3)16(6-5-15(11)18)24-10-17(22)20-14(9-21)7-8-26-4/h5-6,14,21H,7-10H2,1-4H3,(H,20,22)/t14-/m0/s1
InChIKeyKQVAWPHAIIGKTG-AWEZNQCLSA-N
MW379.48 g/mol
LogP2.33
Rot. Bonds8

About N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetamide

N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetamide (PubChem CID 110205913) has the molecular formula C19H25NO5S and a molecular weight of 379.48 g/mol. Its IUPAC name is N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetamide.

Molecular Properties

Compound NameN-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetamide
PubChem CID110205913
Molecular FormulaC19H25NO5S
Molecular Weight379.48 g/mol
Exact Mass379.15
IUPAC NameN-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetamide
SMILESCSCC[C@@H](CO)NC(=O)COc1ccc2c(C)c(C)c(=O)oc2c1C
InChIInChI=1S/C19H25NO5S/c1-11-12(2)19(23)25-18-13(3)16(6-5-15(11)18)24-10-17(22)20-14(9-21)7-8-26-4/h5-6,14,21H,7-10H2,1-4H3,(H,20,22)/t14-/m0/s1
InChIKeyKQVAWPHAIIGKTG-AWEZNQCLSA-N
XLogP2.33
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 52.33
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

3-methylsulfanyl-2-[[2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoic acid
CID 5237987
(2S)-2-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]propanoic acid
CID 6851445
3-methyl-N-propan-2-yl-2-[[2-[[2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetyl]amino]acetyl]amino]pentanamide
CID 73256610
2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 4204072
N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide
CID 73256858
N-(1H-indol-5-yl)-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetamide
CID 51049320
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetamide
CID 96556991
7-[2-(4-methoxyphenyl)-2-oxoethoxy]-3,4,8-trimethylchromen-2-one
CID 983934
3-methyl-2-[[2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]amino]butanoic acid
CID 3818637
2-(4,8-dimethyl-2-oxochromen-7-yl)oxy-N-[(2R)-octan-2-yl]acetamide
CID 8564343
N-[2-(1H-indol-3-yl)ethyl]-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetamide
CID 4837681
methyl 2-(3-ethyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 889370

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetamide?
The IUPAC name of N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetamide (CID 110205913) is N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetamide.
What is the SMILES notation for N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetamide?
The canonical SMILES for N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetamide is CSCC[C@@H](CO)NC(=O)COc1ccc2c(C)c(C)c(=O)oc2c1C.
What is the InChIKey of N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetamide?
The InChIKey is KQVAWPHAIIGKTG-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H25NO5S/c1-11-12(2)19(23)25-18-13(3)16(6-5-15(11)18)24-10-17(22)20-14(9-21)7-8-26-4/h5-6,14,21H,7-10H2,1-4H3,(H,20,22)/t14-/m0/s1.
What are the key properties of N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetamide?
N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetamide has a molecular weight of 379.48 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetamide is sourced from PubChem (CID 110205913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).