2-[3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]propanoic acid

C18H21NO6 — CID 3840173

IUPAC2-[3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]propanoic acid
SMILESCOc1ccc2c(C)c(CCC(=O)NC(C)C(=O)O)c(=O)oc2c1C
InChIInChI=1S/C18H21NO6/c1-9-12-5-7-14(24-4)10(2)16(12)25-18(23)13(9)6-8-15(20)19-11(3)17(21)22/h5,7,11H,6,8H2,1-4H3,(H,19,20)(H,21,22)
InChIKeyQWOXRBMRTHAGTP-UHFFFAOYSA-N
MW347.37 g/mol
LogP1.94
Rot. Bonds6

About 2-[3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]propanoic acid

2-[3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]propanoic acid (PubChem CID 3840173) has the molecular formula C18H21NO6 and a molecular weight of 347.37 g/mol. Its IUPAC name is 2-[3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name2-[3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]propanoic acid
PubChem CID3840173
Molecular FormulaC18H21NO6
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Name2-[3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]propanoic acid
SMILESCOc1ccc2c(C)c(CCC(=O)NC(C)C(=O)O)c(=O)oc2c1C
InChIInChI=1S/C18H21NO6/c1-9-12-5-7-14(24-4)10(2)16(12)25-18(23)13(9)6-8-15(20)19-11(3)17(21)22/h5,7,11H,6,8H2,1-4H3,(H,19,20)(H,21,22)
InChIKeyQWOXRBMRTHAGTP-UHFFFAOYSA-N
XLogP1.94
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]propanoic acid
CID 5417153
(2S)-2-[3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid
CID 6851181
2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid
CID 5200064
(2S,3R)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-methylpentanoic acid
CID 6351665
2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]propanoic acid
CID 3723610
2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 4204072
2-[3-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid
CID 3762348
(2S)-2-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]propanoic acid
CID 6851445
(2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-phenylpropanoic acid
CID 6851436
2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 4964837
7-methoxy-4,8-dimethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]chromen-2-one
CID 4912655
(2R)-2-[3-(carboxymethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxypropanoic acid
CID 907621

Frequently Asked Questions

What is the IUPAC name of 2-[3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]propanoic acid?
The IUPAC name of 2-[3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]propanoic acid (CID 3840173) is 2-[3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]propanoic acid.
What is the SMILES notation for 2-[3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]propanoic acid?
The canonical SMILES for 2-[3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]propanoic acid is COc1ccc2c(C)c(CCC(=O)NC(C)C(=O)O)c(=O)oc2c1C.
What is the InChIKey of 2-[3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]propanoic acid?
The InChIKey is QWOXRBMRTHAGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO6/c1-9-12-5-7-14(24-4)10(2)16(12)25-18(23)13(9)6-8-15(20)19-11(3)17(21)22/h5,7,11H,6,8H2,1-4H3,(H,19,20)(H,21,22).
What are the key properties of 2-[3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]propanoic acid?
2-[3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]propanoic acid has a molecular weight of 347.37 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]propanoic acid is sourced from PubChem (CID 3840173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).