2-methyl-3-[[2-(2-methylcyclohexyl)oxyacetyl]amino]-3-phenylpropanoic acid

C19H27NO4 — CID 119219183

IUPAC2-methyl-3-[[2-(2-methylcyclohexyl)oxyacetyl]amino]-3-phenylpropanoic acid
SMILESCC1CCCCC1OCC(=O)NC(c1ccccc1)C(C)C(=O)O
InChIInChI=1S/C19H27NO4/c1-13-8-6-7-11-16(13)24-12-17(21)20-18(14(2)19(22)23)15-9-4-3-5-10-15/h3-5,9-10,13-14,16,18H,6-8,11-12H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyIPVTULPUTCOVNB-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.16
Rot. Bonds7

About 2-methyl-3-[[2-(2-methylcyclohexyl)oxyacetyl]amino]-3-phenylpropanoic acid

2-methyl-3-[[2-(2-methylcyclohexyl)oxyacetyl]amino]-3-phenylpropanoic acid (PubChem CID 119219183) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-methyl-3-[[2-(2-methylcyclohexyl)oxyacetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-methyl-3-[[2-(2-methylcyclohexyl)oxyacetyl]amino]-3-phenylpropanoic acid
PubChem CID119219183
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name2-methyl-3-[[2-(2-methylcyclohexyl)oxyacetyl]amino]-3-phenylpropanoic acid
SMILESCC1CCCCC1OCC(=O)NC(c1ccccc1)C(C)C(=O)O
InChIInChI=1S/C19H27NO4/c1-13-8-6-7-11-16(13)24-12-17(21)20-18(14(2)19(22)23)15-9-4-3-5-10-15/h3-5,9-10,13-14,16,18H,6-8,11-12H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyIPVTULPUTCOVNB-UHFFFAOYSA-N
XLogP3.16
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2-[(1R,2R)-2-methylcyclohexyl]oxyacetyl]amino]propanoic acid
CID 124689400
(2R)-2-[[2-[(1R,2S)-2-methylcyclohexyl]oxyacetyl]amino]propanoic acid
CID 124693399
(3R)-3-[[2-[(1S,2S)-2-methylcyclohexyl]oxyacetyl]amino]butanoic acid
CID 98851450
3-methyl-2-[[2-(2-methylcyclohexyl)oxyacetyl]amino]pentanoic acid
CID 119212218
3-(3-cyclobutylpropanoylamino)-2-methyl-3-phenylpropanoic acid
CID 120522194
3-(3-cyclopropylpropanoylamino)-2-methyl-3-phenylpropanoic acid
CID 119219119
2-methyl-3-[(2-pentoxyacetyl)amino]-3-phenylpropanoic acid
CID 119218636
3-amino-2-methyl-N-[2-(2-methylcyclohexyl)oxyethyl]-3-phenylpropanamide
CID 119723102
2-(2-methylcyclohexyl)oxy-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]acetamide
CID 86971032
2-methyl-3-phenyl-3-(3-phenylbutanoylamino)propanoic acid
CID 119218736
2-methoxy-N-[3-[[2-[(1S,2R)-2-methylcyclohexyl]oxyacetyl]amino]phenyl]acetamide
CID 96532683
2-methoxy-N-[3-[[2-[(1R,2R)-2-methylcyclohexyl]oxyacetyl]amino]phenyl]acetamide
CID 96532685

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[2-(2-methylcyclohexyl)oxyacetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-methyl-3-[[2-(2-methylcyclohexyl)oxyacetyl]amino]-3-phenylpropanoic acid (CID 119219183) is 2-methyl-3-[[2-(2-methylcyclohexyl)oxyacetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-methyl-3-[[2-(2-methylcyclohexyl)oxyacetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-methyl-3-[[2-(2-methylcyclohexyl)oxyacetyl]amino]-3-phenylpropanoic acid is CC1CCCCC1OCC(=O)NC(c1ccccc1)C(C)C(=O)O.
What is the InChIKey of 2-methyl-3-[[2-(2-methylcyclohexyl)oxyacetyl]amino]-3-phenylpropanoic acid?
The InChIKey is IPVTULPUTCOVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4/c1-13-8-6-7-11-16(13)24-12-17(21)20-18(14(2)19(22)23)15-9-4-3-5-10-15/h3-5,9-10,13-14,16,18H,6-8,11-12H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 2-methyl-3-[[2-(2-methylcyclohexyl)oxyacetyl]amino]-3-phenylpropanoic acid?
2-methyl-3-[[2-(2-methylcyclohexyl)oxyacetyl]amino]-3-phenylpropanoic acid has a molecular weight of 333.43 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[2-(2-methylcyclohexyl)oxyacetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 119219183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).