2-[[(2R)-2-(4-ethyl-2-oxochromen-7-yl)oxypropanoyl]amino]acetate

C16H16NO6- — CID 6953924

IUPAC2-[[(2R)-2-(4-ethyl-2-oxochromen-7-yl)oxypropanoyl]amino]acetate
SMILESCCc1cc(=O)oc2cc(O[C@H](C)C(=O)NCC(=O)[O-])ccc12
InChIInChI=1S/C16H17NO6/c1-3-10-6-15(20)23-13-7-11(4-5-12(10)13)22-9(2)16(21)17-8-14(18)19/h4-7,9H,3,8H2,1-2H3,(H,17,21)(H,18,19)/p-1/t9-/m1/s1
InChIKeyMPRHVYQJIDBFNO-SECBINFHSA-M
MW318.31 g/mol
LogP-0.01
Rot. Bonds6

About 2-[[(2R)-2-(4-ethyl-2-oxochromen-7-yl)oxypropanoyl]amino]acetate

2-[[(2R)-2-(4-ethyl-2-oxochromen-7-yl)oxypropanoyl]amino]acetate (PubChem CID 6953924) has the molecular formula C16H16NO6- and a molecular weight of 318.31 g/mol. Its IUPAC name is 2-[[(2R)-2-(4-ethyl-2-oxochromen-7-yl)oxypropanoyl]amino]acetate.

Molecular Properties

Compound Name2-[[(2R)-2-(4-ethyl-2-oxochromen-7-yl)oxypropanoyl]amino]acetate
PubChem CID6953924
Molecular FormulaC16H16NO6-
Molecular Weight318.31 g/mol
Exact Mass318.10
IUPAC Name2-[[(2R)-2-(4-ethyl-2-oxochromen-7-yl)oxypropanoyl]amino]acetate
SMILESCCc1cc(=O)oc2cc(O[C@H](C)C(=O)NCC(=O)[O-])ccc12
InChIInChI=1S/C16H17NO6/c1-3-10-6-15(20)23-13-7-11(4-5-12(10)13)22-9(2)16(21)17-8-14(18)19/h4-7,9H,3,8H2,1-2H3,(H,17,21)(H,18,19)/p-1/t9-/m1/s1
InChIKeyMPRHVYQJIDBFNO-SECBINFHSA-M
XLogP-0.01
TPSA108.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 5-0.01
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-(4-ethyl-2-oxochromen-7-yl)oxy-N-(3-hydroxypropyl)propanamide
CID 4906505
(2R)-2-[2-(4-ethyl-2-oxochromen-7-yl)oxypropanoylamino]propanoic acid
CID 135639471
(2R)-2-(4-ethyl-2-oxochromen-7-yl)oxy-N-(pyridin-3-ylmethyl)propanamide
CID 7580834
2-[[(2S)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]acetic acid
CID 728602
4-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]butanoic acid
CID 5106328
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-(4-ethyl-2-oxochromen-7-yl)oxypropanamide
CID 171908297
2-(4-ethyl-2-oxochromen-7-yl)oxy-N-(3-fluoro-4-methylphenyl)propanamide
CID 24511939
N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-(4-ethyl-2-oxochromen-7-yl)oxypropanamide
CID 171916185
N-(2-hydroxy-2-phenylethyl)-2-(2-oxo-4-propylchromen-7-yl)oxypropanamide
CID 4909987
7-(3-oxobutan-2-yloxy)-4-propylchromen-2-one
CID 3729942
7-[(2S)-3-oxobutan-2-yl]oxy-4-propylchromen-2-one
CID 701574
3-methyl-2-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]pentanoic acid
CID 3691454

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-(4-ethyl-2-oxochromen-7-yl)oxypropanoyl]amino]acetate?
The IUPAC name of 2-[[(2R)-2-(4-ethyl-2-oxochromen-7-yl)oxypropanoyl]amino]acetate (CID 6953924) is 2-[[(2R)-2-(4-ethyl-2-oxochromen-7-yl)oxypropanoyl]amino]acetate.
What is the SMILES notation for 2-[[(2R)-2-(4-ethyl-2-oxochromen-7-yl)oxypropanoyl]amino]acetate?
The canonical SMILES for 2-[[(2R)-2-(4-ethyl-2-oxochromen-7-yl)oxypropanoyl]amino]acetate is CCc1cc(=O)oc2cc(O[C@H](C)C(=O)NCC(=O)[O-])ccc12.
What is the InChIKey of 2-[[(2R)-2-(4-ethyl-2-oxochromen-7-yl)oxypropanoyl]amino]acetate?
The InChIKey is MPRHVYQJIDBFNO-SECBINFHSA-M. The full InChI is InChI=1S/C16H17NO6/c1-3-10-6-15(20)23-13-7-11(4-5-12(10)13)22-9(2)16(21)17-8-14(18)19/h4-7,9H,3,8H2,1-2H3,(H,17,21)(H,18,19)/p-1/t9-/m1/s1.
What are the key properties of 2-[[(2R)-2-(4-ethyl-2-oxochromen-7-yl)oxypropanoyl]amino]acetate?
2-[[(2R)-2-(4-ethyl-2-oxochromen-7-yl)oxypropanoyl]amino]acetate has a molecular weight of 318.31 g/mol, XLogP of -0.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-(4-ethyl-2-oxochromen-7-yl)oxypropanoyl]amino]acetate is sourced from PubChem (CID 6953924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).