2-[1-[[1-(2-oxo-2-phenylacetyl)oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid

C20H25NO7 — CID 10271751

IUPAC2-[1-[[1-(2-oxo-2-phenylacetyl)oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid
SMILESCC(OC(=O)NCC1(CC(=O)O)CCCCC1)OC(=O)C(=O)c1ccccc1
InChIInChI=1S/C20H25NO7/c1-14(27-18(25)17(24)15-8-4-2-5-9-15)28-19(26)21-13-20(12-16(22)23)10-6-3-7-11-20/h2,4-5,8-9,14H,3,6-7,10-13H2,1H3,(H,21,26)(H,22,23)
InChIKeyMRKSRRJRKURAMZ-UHFFFAOYSA-N
MW391.42 g/mol
LogP2.91
Rot. Bonds8

About 2-[1-[[1-(2-oxo-2-phenylacetyl)oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid

2-[1-[[1-(2-oxo-2-phenylacetyl)oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid (PubChem CID 10271751) has the molecular formula C20H25NO7 and a molecular weight of 391.42 g/mol. Its IUPAC name is 2-[1-[[1-(2-oxo-2-phenylacetyl)oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[1-(2-oxo-2-phenylacetyl)oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid
PubChem CID10271751
Molecular FormulaC20H25NO7
Molecular Weight391.42 g/mol
Exact Mass391.16
IUPAC Name2-[1-[[1-(2-oxo-2-phenylacetyl)oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid
SMILESCC(OC(=O)NCC1(CC(=O)O)CCCCC1)OC(=O)C(=O)c1ccccc1
InChIInChI=1S/C20H25NO7/c1-14(27-18(25)17(24)15-8-4-2-5-9-15)28-19(26)21-13-20(12-16(22)23)10-6-3-7-11-20/h2,4-5,8-9,14H,3,6-7,10-13H2,1H3,(H,21,26)(H,22,23)
InChIKeyMRKSRRJRKURAMZ-UHFFFAOYSA-N
XLogP2.91
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 11959210
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CID 10132201
2-[1-[[(2-benzoyloxy-2-phenylethoxy)carbonylamino]methyl]cyclohexyl]acetic acid
CID 22340972
2-[1-[[[(2R)-4-methyl-3-oxopentan-2-yl]oxycarbonylamino]methyl]cyclohexyl]acetic acid
CID 66863907
2-[1-[[1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid
CID 90049732
2-[1-[[1-[2-[(2S)-3-methoxy-2-nitrooxypropoxy]acetyl]oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid
CID 53371621
2-[1-[[(1-methylcyclopentyl)carbamoylamino]methyl]cyclohexyl]acetic acid
CID 64686653
2-[1-[[(2-amino-3-phenylpropanoyl)amino]methyl]cyclohexyl]acetic acid
CID 11507997
2-[1-[[[1-(2-amino-2-methylpropanoyl)oxy-2-methylpropoxy]carbonylamino]methyl]cyclohexyl]acetic acid
CID 11959209
2-[1-[(2-methoxypropanoylamino)methyl]cyclohexyl]acetic acid
CID 113354338
2-[1-[[3-(2-aminophenyl)propanoylamino]methyl]cyclobutyl]acetic acid
CID 107273261
2-[1-[[1-[(5R)-5,6-dinitrooxyhexanoyl]oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[1-(2-oxo-2-phenylacetyl)oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[[1-(2-oxo-2-phenylacetyl)oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid (CID 10271751) is 2-[1-[[1-(2-oxo-2-phenylacetyl)oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[[1-(2-oxo-2-phenylacetyl)oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[[1-(2-oxo-2-phenylacetyl)oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid is CC(OC(=O)NCC1(CC(=O)O)CCCCC1)OC(=O)C(=O)c1ccccc1.
What is the InChIKey of 2-[1-[[1-(2-oxo-2-phenylacetyl)oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid?
The InChIKey is MRKSRRJRKURAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO7/c1-14(27-18(25)17(24)15-8-4-2-5-9-15)28-19(26)21-13-20(12-16(22)23)10-6-3-7-11-20/h2,4-5,8-9,14H,3,6-7,10-13H2,1H3,(H,21,26)(H,22,23).
What are the key properties of 2-[1-[[1-(2-oxo-2-phenylacetyl)oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid?
2-[1-[[1-(2-oxo-2-phenylacetyl)oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid has a molecular weight of 391.42 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[1-(2-oxo-2-phenylacetyl)oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid is sourced from PubChem (CID 10271751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).