(2R)-2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]butanoate

C18H20NO6- — CID 7086444

IUPAC(2R)-2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]butanoate
SMILESCC[C@@H](NC(=O)CCc1c(C)c2ccc(OC)cc2oc1=O)C(=O)[O-]
InChIInChI=1S/C18H21NO6/c1-4-14(17(21)22)19-16(20)8-7-13-10(2)12-6-5-11(24-3)9-15(12)25-18(13)23/h5-6,9,14H,4,7-8H2,1-3H3,(H,19,20)(H,21,22)/p-1/t14-/m1/s1
InChIKeyJLUBPCLAVWLFNZ-CQSZACIVSA-M
MW346.36 g/mol
LogP0.69
Rot. Bonds7

About (2R)-2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]butanoate

(2R)-2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]butanoate (PubChem CID 7086444) has the molecular formula C18H20NO6- and a molecular weight of 346.36 g/mol. Its IUPAC name is (2R)-2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]butanoate.

Molecular Properties

Compound Name(2R)-2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]butanoate
PubChem CID7086444
Molecular FormulaC18H20NO6-
Molecular Weight346.36 g/mol
Exact Mass346.13
IUPAC Name(2R)-2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]butanoate
SMILESCC[C@@H](NC(=O)CCc1c(C)c2ccc(OC)cc2oc1=O)C(=O)[O-]
InChIInChI=1S/C18H21NO6/c1-4-14(17(21)22)19-16(20)8-7-13-10(2)12-6-5-11(24-3)9-15(12)25-18(13)23/h5-6,9,14H,4,7-8H2,1-3H3,(H,19,20)(H,21,22)/p-1/t14-/m1/s1
InChIKeyJLUBPCLAVWLFNZ-CQSZACIVSA-M
XLogP0.69
TPSA108.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 50.69
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

(2S)-2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]butanoic acid
CID 907925
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-(1-pyridin-4-ylethyl)propanamide
CID 51272048
N-(2-amino-1-cyclopropylethyl)-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 119613652
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-(3-propan-2-yloxypropyl)propanamide
CID 51280681
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-pyridin-4-ylpropanamide
CID 51297554
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[(3-methoxyphenyl)methyl]propanamide
CID 4914211
N-[(2R)-2-hydroxy-2,3-dimethylbutyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 95783109
N-[3-(aminomethyl)pentan-3-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide;hydrochloride
CID 119569253
dimethyl 5-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]benzene-1,3-dicarboxylate
CID 46650496
N-(2,4-dimethylphenyl)-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 51272005
(2R)-2-[[2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid
CID 907922
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[phenyl(pyridin-2-yl)methyl]propanamide
CID 46554584

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]butanoate?
The IUPAC name of (2R)-2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]butanoate (CID 7086444) is (2R)-2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]butanoate.
What is the SMILES notation for (2R)-2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]butanoate?
The canonical SMILES for (2R)-2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]butanoate is CC[C@@H](NC(=O)CCc1c(C)c2ccc(OC)cc2oc1=O)C(=O)[O-].
What is the InChIKey of (2R)-2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]butanoate?
The InChIKey is JLUBPCLAVWLFNZ-CQSZACIVSA-M. The full InChI is InChI=1S/C18H21NO6/c1-4-14(17(21)22)19-16(20)8-7-13-10(2)12-6-5-11(24-3)9-15(12)25-18(13)23/h5-6,9,14H,4,7-8H2,1-3H3,(H,19,20)(H,21,22)/p-1/t14-/m1/s1.
What are the key properties of (2R)-2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]butanoate?
(2R)-2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]butanoate has a molecular weight of 346.36 g/mol, XLogP of 0.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]butanoate is sourced from PubChem (CID 7086444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).