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

C17H26N2O5 — CID 122013930

IUPAC3-[[4-(3-methoxypropoxy)phenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
SMILESCOCCCOc1ccc(CNC(=O)N(C)CC(C)C(=O)O)cc1
InChIInChI=1S/C17H26N2O5/c1-13(16(20)21)12-19(2)17(22)18-11-14-5-7-15(8-6-14)24-10-4-9-23-3/h5-8,13H,4,9-12H2,1-3H3,(H,18,22)(H,20,21)
InChIKeyPHOLLNKQRCJABU-UHFFFAOYSA-N
MW338.40 g/mol
LogP1.96
Rot. Bonds10

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

3-[[4-(3-methoxypropoxy)phenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122013930) has the molecular formula C17H26N2O5 and a molecular weight of 338.40 g/mol. Its IUPAC name is 3-[[4-(3-methoxypropoxy)phenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[4-(3-methoxypropoxy)phenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122013930
Molecular FormulaC17H26N2O5
Molecular Weight338.40 g/mol
Exact Mass338.18
IUPAC Name3-[[4-(3-methoxypropoxy)phenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
SMILESCOCCCOc1ccc(CNC(=O)N(C)CC(C)C(=O)O)cc1
InChIInChI=1S/C17H26N2O5/c1-13(16(20)21)12-19(2)17(22)18-11-14-5-7-15(8-6-14)24-10-4-9-23-3/h5-8,13H,4,9-12H2,1-3H3,(H,18,22)(H,20,21)
InChIKeyPHOLLNKQRCJABU-UHFFFAOYSA-N
XLogP1.96
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 51.96
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-[(4-ethylphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 106900482
3-[[2-(3-methoxypropoxy)-4-methylphenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122005901
3-[[4-[(2-fluorophenyl)methoxy]phenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122010216
3-[(3-ethoxy-4-methoxyphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122002239
3-[(2-methoxy-4-pyridinyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 62994020
3-[(3-methoxy-5-methylphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122007551
3-[[4-(2-methoxyethoxy)-2-methylphenyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122076811
3-[2-(3,5-dimethoxyphenoxy)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122006874
2-methyl-3-[methyl-[(3-methylphenyl)methylcarbamoyl]amino]propanoic acid
CID 55007666
2-methyl-3-[methyl-[[4-(oxan-4-yloxymethyl)phenyl]methylcarbamoyl]amino]propanoic acid
CID 122007538
3-[(3-fluorophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 55007271
2-methyl-3-[methyl(2-phenoxypropylcarbamoyl)amino]propanoic acid
CID 122002162

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-methoxypropoxy)phenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[4-(3-methoxypropoxy)phenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid (CID 122013930) is 3-[[4-(3-methoxypropoxy)phenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[4-(3-methoxypropoxy)phenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[4-(3-methoxypropoxy)phenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid is COCCCOc1ccc(CNC(=O)N(C)CC(C)C(=O)O)cc1.
What is the InChIKey of 3-[[4-(3-methoxypropoxy)phenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is PHOLLNKQRCJABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O5/c1-13(16(20)21)12-19(2)17(22)18-11-14-5-7-15(8-6-14)24-10-4-9-23-3/h5-8,13H,4,9-12H2,1-3H3,(H,18,22)(H,20,21).
What are the key properties of 3-[[4-(3-methoxypropoxy)phenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid?
3-[[4-(3-methoxypropoxy)phenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 338.40 g/mol, XLogP of 1.96, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-methoxypropoxy)phenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122013930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).