3-[[4-(2-methoxyethoxy)-2-methylphenyl]carbamoyl-methylamino]-2-methylpropanoic acid

C16H24N2O5 — CID 122076811

IUPAC3-[[4-(2-methoxyethoxy)-2-methylphenyl]carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCOCCOc1ccc(NC(=O)N(C)CC(C)C(=O)O)c(C)c1
InChIInChI=1S/C16H24N2O5/c1-11-9-13(23-8-7-22-4)5-6-14(11)17-16(21)18(3)10-12(2)15(19)20/h5-6,9,12H,7-8,10H2,1-4H3,(H,17,21)(H,19,20)
InChIKeyHEDRZBXIKRVBRA-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.20
Rot. Bonds8

About 3-[[4-(2-methoxyethoxy)-2-methylphenyl]carbamoyl-methylamino]-2-methylpropanoic acid

3-[[4-(2-methoxyethoxy)-2-methylphenyl]carbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122076811) has the molecular formula C16H24N2O5 and a molecular weight of 324.38 g/mol. Its IUPAC name is 3-[[4-(2-methoxyethoxy)-2-methylphenyl]carbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[4-(2-methoxyethoxy)-2-methylphenyl]carbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122076811
Molecular FormulaC16H24N2O5
Molecular Weight324.38 g/mol
Exact Mass324.17
IUPAC Name3-[[4-(2-methoxyethoxy)-2-methylphenyl]carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCOCCOc1ccc(NC(=O)N(C)CC(C)C(=O)O)c(C)c1
InChIInChI=1S/C16H24N2O5/c1-11-9-13(23-8-7-22-4)5-6-14(11)17-16(21)18(3)10-12(2)15(19)20/h5-6,9,12H,7-8,10H2,1-4H3,(H,17,21)(H,19,20)
InChIKeyHEDRZBXIKRVBRA-UHFFFAOYSA-N
XLogP2.20
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.20
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-bromo-5-methoxycarbonyl-2-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122093422
3-[[3-(2-fluoroethoxy)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122086785
3-[[4-(3-methoxypropoxy)phenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122013930
3-[(5-bromo-2-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 55007474
4-amino-N-[4-(2-methoxyethoxy)-2-methylphenyl]pentanamide;hydrochloride
CID 120560339
3-[(2-methoxy-5-methyl-3-pyridinyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122086035
1-[4-(2-methoxyethoxy)-2-methylphenyl]-3-(4-methoxyphenyl)urea
CID 51088888
3-[[2,4-di(propan-2-yl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122075662
3-[(2-bromo-4-fluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 55007174
3-[[4-(dimethylcarbamoyl)-2-ethoxyphenyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122086227
(2-methyl-4-propoxyphenyl)carbamic acid
CID 118108315
2-[(4-methoxy-2-methylphenyl)carbamoyl-methylamino]butanoic acid
CID 62871729

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-methoxyethoxy)-2-methylphenyl]carbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[4-(2-methoxyethoxy)-2-methylphenyl]carbamoyl-methylamino]-2-methylpropanoic acid (CID 122076811) is 3-[[4-(2-methoxyethoxy)-2-methylphenyl]carbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[4-(2-methoxyethoxy)-2-methylphenyl]carbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[4-(2-methoxyethoxy)-2-methylphenyl]carbamoyl-methylamino]-2-methylpropanoic acid is COCCOc1ccc(NC(=O)N(C)CC(C)C(=O)O)c(C)c1.
What is the InChIKey of 3-[[4-(2-methoxyethoxy)-2-methylphenyl]carbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is HEDRZBXIKRVBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O5/c1-11-9-13(23-8-7-22-4)5-6-14(11)17-16(21)18(3)10-12(2)15(19)20/h5-6,9,12H,7-8,10H2,1-4H3,(H,17,21)(H,19,20).
What are the key properties of 3-[[4-(2-methoxyethoxy)-2-methylphenyl]carbamoyl-methylamino]-2-methylpropanoic acid?
3-[[4-(2-methoxyethoxy)-2-methylphenyl]carbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 324.38 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-methoxyethoxy)-2-methylphenyl]carbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122076811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).