3-[(3-cyclopentyloxy-4-methoxyphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid

C19H28N2O5 — CID 122000764

IUPAC3-[(3-cyclopentyloxy-4-methoxyphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
SMILESCOc1ccc(CNC(=O)N(C)CC(C)C(=O)O)cc1OC1CCCC1
InChIInChI=1S/C19H28N2O5/c1-13(18(22)23)12-21(2)19(24)20-11-14-8-9-16(25-3)17(10-14)26-15-6-4-5-7-15/h8-10,13,15H,4-7,11-12H2,1-3H3,(H,20,24)(H,22,23)
InChIKeyVSTUQTXHMLOXNG-UHFFFAOYSA-N
MW364.44 g/mol
LogP2.88
Rot. Bonds8

About 3-[(3-cyclopentyloxy-4-methoxyphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid

3-[(3-cyclopentyloxy-4-methoxyphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122000764) has the molecular formula C19H28N2O5 and a molecular weight of 364.44 g/mol. Its IUPAC name is 3-[(3-cyclopentyloxy-4-methoxyphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(3-cyclopentyloxy-4-methoxyphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122000764
Molecular FormulaC19H28N2O5
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Name3-[(3-cyclopentyloxy-4-methoxyphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
SMILESCOc1ccc(CNC(=O)N(C)CC(C)C(=O)O)cc1OC1CCCC1
InChIInChI=1S/C19H28N2O5/c1-13(18(22)23)12-21(2)19(24)20-11-14-8-9-16(25-3)17(10-14)26-15-6-4-5-7-15/h8-10,13,15H,4-7,11-12H2,1-3H3,(H,20,24)(H,22,23)
InChIKeyVSTUQTXHMLOXNG-UHFFFAOYSA-N
XLogP2.88
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-ethoxy-4-methoxyphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122002239
1-(cyclopentylmethyl)-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-methylurea
CID 86869175
2-[(3,4-dimethoxyphenyl)methylcarbamoyl-methylamino]propanoic acid
CID 62639198
N'-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-4-(ethylamino)-N-methylbenzohydrazide;hydrochloride
CID 142661692
3-amino-N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119774714
3-[(2-methoxy-4-pyridinyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 62994020
(3-cyclopentyloxy-4-methoxyphenyl)methylhydrazine
CID 143235659
3-[(3-chloro-4-methoxyphenyl)methyl]-1-[(2-hydroxycyclohexyl)methyl]-1-methylurea
CID 110012767
2-methyl-3-[methyl-[[4-(oxan-4-yloxymethyl)phenyl]methylcarbamoyl]amino]propanoic acid
CID 122007538
3-[(2-methoxy-4-methylphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122006283
3-[4-methoxy-3-(oxan-4-yloxy)phenyl]-2-methylpropanoic acid
CID 117474871
N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 110956533

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyclopentyloxy-4-methoxyphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(3-cyclopentyloxy-4-methoxyphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid (CID 122000764) is 3-[(3-cyclopentyloxy-4-methoxyphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(3-cyclopentyloxy-4-methoxyphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(3-cyclopentyloxy-4-methoxyphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid is COc1ccc(CNC(=O)N(C)CC(C)C(=O)O)cc1OC1CCCC1.
What is the InChIKey of 3-[(3-cyclopentyloxy-4-methoxyphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is VSTUQTXHMLOXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5/c1-13(18(22)23)12-21(2)19(24)20-11-14-8-9-16(25-3)17(10-14)26-15-6-4-5-7-15/h8-10,13,15H,4-7,11-12H2,1-3H3,(H,20,24)(H,22,23).
What are the key properties of 3-[(3-cyclopentyloxy-4-methoxyphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid?
3-[(3-cyclopentyloxy-4-methoxyphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 364.44 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyclopentyloxy-4-methoxyphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122000764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).