[(2R)-1-amino-1-oxopropan-2-yl] 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate

C17H19NO5 — CID 27616910

IUPAC[(2R)-1-amino-1-oxopropan-2-yl] 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate
SMILESCc1ccc2c(C)c(CCC(=O)O[C@H](C)C(N)=O)c(=O)oc2c1
InChIInChI=1S/C17H19NO5/c1-9-4-5-12-10(2)13(17(21)23-14(12)8-9)6-7-15(19)22-11(3)16(18)20/h4-5,8,11H,6-7H2,1-3H3,(H2,18,20)/t11-/m1/s1
InChIKeyFQCYJRXFXHDAKA-LLVKDONJSA-N
MW317.34 g/mol
LogP1.76
Rot. Bonds5

About [(2R)-1-amino-1-oxopropan-2-yl] 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate

[(2R)-1-amino-1-oxopropan-2-yl] 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate (PubChem CID 27616910) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is [(2R)-1-amino-1-oxopropan-2-yl] 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate.

Molecular Properties

Compound Name[(2R)-1-amino-1-oxopropan-2-yl] 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate
PubChem CID27616910
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name[(2R)-1-amino-1-oxopropan-2-yl] 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate
SMILESCc1ccc2c(C)c(CCC(=O)O[C@H](C)C(N)=O)c(=O)oc2c1
InChIInChI=1S/C17H19NO5/c1-9-4-5-12-10(2)13(17(21)23-14(12)8-9)6-7-15(19)22-11(3)16(18)20/h4-5,8,11H,6-7H2,1-3H3,(H2,18,20)/t11-/m1/s1
InChIKeyFQCYJRXFXHDAKA-LLVKDONJSA-N
XLogP1.76
TPSA99.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[7-(2-amino-2-oxoethoxy)-4-methyl-2-oxochromen-3-yl]propanoate
CID 907563
(5-chloroquinolin-8-yl) 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate
CID 34808901
3-(4,7-dimethyl-2-oxochromen-3-yl)-N-[1-(2-methoxyphenyl)ethyl]propanamide
CID 24524842
3-(4,7-dimethyl-2-oxochromen-3-yl)-N-[2-(ethylamino)-2-oxoethyl]propanamide
CID 18145814
2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxypropanoic acid
CID 3645981
(2R)-2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxypropanoic acid
CID 701615
2-[4-methyl-3-(3-methylbutyl)-2-oxochromen-7-yl]oxyacetamide
CID 904599
3-(7-amino-4-methyl-2-oxochromen-3-yl)propanoic acid
CID 54232330
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate
CID 46687489
N-[1-(3-chlorophenyl)ethyl]-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide
CID 24524850
[(2R)-1-amino-1-oxopropan-2-yl] 3-(3-methylphenyl)propanoate
CID 51514544
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate
CID 55459776

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-amino-1-oxopropan-2-yl] 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate?
The IUPAC name of [(2R)-1-amino-1-oxopropan-2-yl] 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate (CID 27616910) is [(2R)-1-amino-1-oxopropan-2-yl] 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate.
What is the SMILES notation for [(2R)-1-amino-1-oxopropan-2-yl] 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate?
The canonical SMILES for [(2R)-1-amino-1-oxopropan-2-yl] 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate is Cc1ccc2c(C)c(CCC(=O)O[C@H](C)C(N)=O)c(=O)oc2c1.
What is the InChIKey of [(2R)-1-amino-1-oxopropan-2-yl] 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate?
The InChIKey is FQCYJRXFXHDAKA-LLVKDONJSA-N. The full InChI is InChI=1S/C17H19NO5/c1-9-4-5-12-10(2)13(17(21)23-14(12)8-9)6-7-15(19)22-11(3)16(18)20/h4-5,8,11H,6-7H2,1-3H3,(H2,18,20)/t11-/m1/s1.
What are the key properties of [(2R)-1-amino-1-oxopropan-2-yl] 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate?
[(2R)-1-amino-1-oxopropan-2-yl] 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate has a molecular weight of 317.34 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-amino-1-oxopropan-2-yl] 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate is sourced from PubChem (CID 27616910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).