methyl (2S)-4-methyl-2-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]pentanoate

C18H21NO6 — CID 8882388

IUPACmethyl (2S)-4-methyl-2-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)COc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C18H21NO6/c1-11(2)8-14(18(22)23-3)19-16(20)10-24-13-6-4-12-5-7-17(21)25-15(12)9-13/h4-7,9,11,14H,8,10H2,1-3H3,(H,19,20)/t14-/m0/s1
InChIKeyMBXWMZCLHUHQRB-AWEZNQCLSA-N
MW347.37 g/mol
LogP1.88
Rot. Bonds7

About methyl (2S)-4-methyl-2-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]pentanoate

methyl (2S)-4-methyl-2-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]pentanoate (PubChem CID 8882388) has the molecular formula C18H21NO6 and a molecular weight of 347.37 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]pentanoate
PubChem CID8882388
Molecular FormulaC18H21NO6
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Namemethyl (2S)-4-methyl-2-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)COc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C18H21NO6/c1-11(2)8-14(18(22)23-3)19-16(20)10-24-13-6-4-12-5-7-17(21)25-15(12)9-13/h4-7,9,11,14H,8,10H2,1-3H3,(H,19,20)/t14-/m0/s1
InChIKeyMBXWMZCLHUHQRB-AWEZNQCLSA-N
XLogP1.88
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.88
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

N-[(2S)-butan-2-yl]-2-(2-oxochromen-7-yl)oxyacetamide
CID 2705066
N-[1-(5-methylfuran-2-yl)ethyl]-2-(2-oxochromen-7-yl)oxyacetamide
CID 46510251
N-[(1R)-1-(furan-2-yl)ethyl]-2-(2-oxochromen-7-yl)oxyacetamide
CID 8882715
N-(3-amino-2-methylpropyl)-2-(2-oxochromen-7-yl)oxyacetamide
CID 119996034
(2-oxochromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3792783
N-benzhydryl-2-(2-oxochromen-7-yl)oxyacetamide
CID 2128769
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-(2-oxochromen-7-yl)oxyacetamide
CID 7565223
methyl (2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4-methylpentanoate
CID 9289599
N-[6-hydrazinyl-6-oxo-5-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]hexyl]-2-(2-oxochromen-7-yl)oxyacetamide
CID 102106076
N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(2-oxochromen-7-yl)oxyacetamide
CID 78806700
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-(2-oxochromen-7-yl)oxyacetamide
CID 119526601
(3S)-3-(3,4-dimethoxyphenyl)-3-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]propanoic acid
CID 40854125

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]pentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]pentanoate (CID 8882388) is methyl (2S)-4-methyl-2-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]pentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]pentanoate is COC(=O)[C@H](CC(C)C)NC(=O)COc1ccc2ccc(=O)oc2c1.
What is the InChIKey of methyl (2S)-4-methyl-2-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]pentanoate?
The InChIKey is MBXWMZCLHUHQRB-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21NO6/c1-11(2)8-14(18(22)23-3)19-16(20)10-24-13-6-4-12-5-7-17(21)25-15(12)9-13/h4-7,9,11,14H,8,10H2,1-3H3,(H,19,20)/t14-/m0/s1.
What are the key properties of methyl (2S)-4-methyl-2-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]pentanoate?
methyl (2S)-4-methyl-2-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]pentanoate has a molecular weight of 347.37 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-2-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]pentanoate is sourced from PubChem (CID 8882388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).