2-[[(2R)-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]acetate

C17H18NO6- — CID 7086909

IUPAC2-[[(2R)-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]acetate
SMILESCc1c(C)c2ccc(O[C@H](C)C(=O)NCC(=O)[O-])c(C)c2oc1=O
InChIInChI=1S/C17H19NO6/c1-8-9(2)17(22)24-15-10(3)13(6-5-12(8)15)23-11(4)16(21)18-7-14(19)20/h5-6,11H,7H2,1-4H3,(H,18,21)(H,19,20)/p-1/t11-/m1/s1
InChIKeyMUZVWHSGEVFRKG-LLVKDONJSA-M
MW332.33 g/mol
LogP0.35
Rot. Bonds5

About 2-[[(2R)-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]acetate

2-[[(2R)-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]acetate (PubChem CID 7086909) has the molecular formula C17H18NO6- and a molecular weight of 332.33 g/mol. Its IUPAC name is 2-[[(2R)-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]acetate.

Molecular Properties

Compound Name2-[[(2R)-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]acetate
PubChem CID7086909
Molecular FormulaC17H18NO6-
Molecular Weight332.33 g/mol
Exact Mass332.11
IUPAC Name2-[[(2R)-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]acetate
SMILESCc1c(C)c2ccc(O[C@H](C)C(=O)NCC(=O)[O-])c(C)c2oc1=O
InChIInChI=1S/C17H19NO6/c1-8-9(2)17(22)24-15-10(3)13(6-5-12(8)15)23-11(4)16(21)18-7-14(19)20/h5-6,11H,7H2,1-4H3,(H,18,21)(H,19,20)/p-1/t11-/m1/s1
InChIKeyMUZVWHSGEVFRKG-LLVKDONJSA-M
XLogP0.35
TPSA108.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]acetic acid
CID 3470497
(2R)-4-methyl-2-[[(2S)-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]pentanoic acid
CID 51422538
6-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]hexanoic acid
CID 3849242
N-(3-hydroxypropyl)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanamide
CID 4904032
(2S)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(pyridin-4-ylmethyl)propanamide
CID 7553919
(2R)-2-[3-(carboxymethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxypropanoic acid
CID 907621
ethyl 2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxybutanoate
CID 2915646
(2R)-2-(4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(pyridin-4-ylmethyl)propanamide
CID 7596637
2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]propanoic acid
CID 3723610
2-(4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(pyridin-4-ylmethyl)propanamide
CID 4905099
(2S)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoate
CID 2055071
N-cyclobutyl-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanamide
CID 171385732

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]acetate?
The IUPAC name of 2-[[(2R)-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]acetate (CID 7086909) is 2-[[(2R)-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]acetate.
What is the SMILES notation for 2-[[(2R)-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]acetate?
The canonical SMILES for 2-[[(2R)-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]acetate is Cc1c(C)c2ccc(O[C@H](C)C(=O)NCC(=O)[O-])c(C)c2oc1=O.
What is the InChIKey of 2-[[(2R)-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]acetate?
The InChIKey is MUZVWHSGEVFRKG-LLVKDONJSA-M. The full InChI is InChI=1S/C17H19NO6/c1-8-9(2)17(22)24-15-10(3)13(6-5-12(8)15)23-11(4)16(21)18-7-14(19)20/h5-6,11H,7H2,1-4H3,(H,18,21)(H,19,20)/p-1/t11-/m1/s1.
What are the key properties of 2-[[(2R)-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]acetate?
2-[[(2R)-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]acetate has a molecular weight of 332.33 g/mol, XLogP of 0.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]acetate is sourced from PubChem (CID 7086909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).