3-[[2-(3-methoxypropoxy)-4-methylphenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid

C18H28N2O5 — CID 122005901

IUPAC3-[[2-(3-methoxypropoxy)-4-methylphenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
SMILESCOCCCOc1cc(C)ccc1CNC(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C18H28N2O5/c1-13-6-7-15(16(10-13)25-9-5-8-24-4)11-19-18(23)20(3)12-14(2)17(21)22/h6-7,10,14H,5,8-9,11-12H2,1-4H3,(H,19,23)(H,21,22)
InChIKeyCDADEYRUWSBORK-UHFFFAOYSA-N
MW352.43 g/mol
LogP2.27
Rot. Bonds10

About 3-[[2-(3-methoxypropoxy)-4-methylphenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid

3-[[2-(3-methoxypropoxy)-4-methylphenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122005901) has the molecular formula C18H28N2O5 and a molecular weight of 352.43 g/mol. Its IUPAC name is 3-[[2-(3-methoxypropoxy)-4-methylphenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[2-(3-methoxypropoxy)-4-methylphenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122005901
Molecular FormulaC18H28N2O5
Molecular Weight352.43 g/mol
Exact Mass352.20
IUPAC Name3-[[2-(3-methoxypropoxy)-4-methylphenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
SMILESCOCCCOc1cc(C)ccc1CNC(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C18H28N2O5/c1-13-6-7-15(16(10-13)25-9-5-8-24-4)11-19-18(23)20(3)12-14(2)17(21)22/h6-7,10,14H,5,8-9,11-12H2,1-4H3,(H,19,23)(H,21,22)
InChIKeyCDADEYRUWSBORK-UHFFFAOYSA-N
XLogP2.27
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(2-methoxy-4-methylphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122006283
3-[[4-(3-methoxypropoxy)phenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122013930
3-amino-N-[[2-(3-methoxypropoxy)-4-methylphenyl]methyl]-2-methyl-3-phenylpropanamide
CID 119811618
3-[(2-ethylphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 64694951
2-(4-aminophenyl)-N-[[2-(3-methoxypropoxy)-4-methylphenyl]methyl]acetamide;hydrochloride
CID 119811607
2-methyl-3-[methyl-[(3-methylphenyl)methylcarbamoyl]amino]propanoic acid
CID 55007666
3-[(2-ethoxy-4-methylphenyl)methylcarbamoyl-methylamino]propanoic acid
CID 122006121
(2S)-2-amino-N-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]-4-methylpentanamide
CID 119811330
3-[(2-methoxy-4-pyridinyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 62994020
2-amino-N-[[2-(3-methoxypropoxy)-4-methylphenyl]methyl]-2-methylpentanamide
CID 119811650
1-[[2-(3-methoxypropoxy)-4-methylphenyl]methylcarbamoyl]piperidine-4-carboxylic acid
CID 122005892
3-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]-1,1,2-trimethylguanidine;hydroiodide
CID 75482656

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-methoxypropoxy)-4-methylphenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[2-(3-methoxypropoxy)-4-methylphenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid (CID 122005901) is 3-[[2-(3-methoxypropoxy)-4-methylphenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[2-(3-methoxypropoxy)-4-methylphenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[2-(3-methoxypropoxy)-4-methylphenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid is COCCCOc1cc(C)ccc1CNC(=O)N(C)CC(C)C(=O)O.
What is the InChIKey of 3-[[2-(3-methoxypropoxy)-4-methylphenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is CDADEYRUWSBORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O5/c1-13-6-7-15(16(10-13)25-9-5-8-24-4)11-19-18(23)20(3)12-14(2)17(21)22/h6-7,10,14H,5,8-9,11-12H2,1-4H3,(H,19,23)(H,21,22).
What are the key properties of 3-[[2-(3-methoxypropoxy)-4-methylphenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid?
3-[[2-(3-methoxypropoxy)-4-methylphenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 352.43 g/mol, XLogP of 2.27, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-methoxypropoxy)-4-methylphenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122005901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).