(2S)-2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]butanoic acid

C18H21NO6 — CID 907925

IUPAC(2S)-2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]butanoic acid
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)/t14-/m0/s1
InChIKeyJLUBPCLAVWLFNZ-AWEZNQCLSA-N
MW347.37 g/mol
LogP2.02
Rot. Bonds7

About (2S)-2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]butanoic acid

(2S)-2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]butanoic acid (PubChem CID 907925) has the molecular formula C18H21NO6 and a molecular weight of 347.37 g/mol. Its IUPAC name is (2S)-2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]butanoic acid
PubChem CID907925
Molecular FormulaC18H21NO6
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Name(2S)-2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]butanoic acid
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)/t14-/m0/s1
InChIKeyJLUBPCLAVWLFNZ-AWEZNQCLSA-N
XLogP2.02
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.02
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

(2R)-2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]butanoate
CID 7086444
(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-(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-[phenyl(pyridin-2-yl)methyl]propanamide
CID 46554584
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
2-[3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid
CID 3761128
N-[3-(aminomethyl)pentan-3-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide;hydrochloride
CID 119569253
N-[(2R)-2-hydroxy-2,3-dimethylbutyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 95783109
N-(2,4-dimethylphenyl)-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 51272005
dimethyl 5-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]benzene-1,3-dicarboxylate
CID 46650496

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]butanoic acid?
The IUPAC name of (2S)-2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]butanoic acid (CID 907925) is (2S)-2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]butanoic acid.
What is the SMILES notation for (2S)-2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]butanoic acid?
The canonical SMILES for (2S)-2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]butanoic acid is CC[C@H](NC(=O)CCc1c(C)c2ccc(OC)cc2oc1=O)C(=O)O.
What is the InChIKey of (2S)-2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]butanoic acid?
The InChIKey is JLUBPCLAVWLFNZ-AWEZNQCLSA-N. 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)/t14-/m0/s1.
What are the key properties of (2S)-2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]butanoic acid?
(2S)-2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]butanoic acid has a molecular weight of 347.37 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]butanoic acid is sourced from PubChem (CID 907925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).