2-methyl-3-[methyl-[[4-(oxan-4-yloxymethyl)phenyl]methylcarbamoyl]amino]propanoic acid

C19H28N2O5 — CID 122007538

IUPAC2-methyl-3-[methyl-[[4-(oxan-4-yloxymethyl)phenyl]methylcarbamoyl]amino]propanoic acid
SMILESCC(CN(C)C(=O)NCc1ccc(COC2CCOCC2)cc1)C(=O)O
InChIInChI=1S/C19H28N2O5/c1-14(18(22)23)12-21(2)19(24)20-11-15-3-5-16(6-4-15)13-26-17-7-9-25-10-8-17/h3-6,14,17H,7-13H2,1-2H3,(H,20,24)(H,22,23)
InChIKeyYVJPLEIMHZMWQO-UHFFFAOYSA-N
MW364.44 g/mol
LogP2.24
Rot. Bonds8

About 2-methyl-3-[methyl-[[4-(oxan-4-yloxymethyl)phenyl]methylcarbamoyl]amino]propanoic acid

2-methyl-3-[methyl-[[4-(oxan-4-yloxymethyl)phenyl]methylcarbamoyl]amino]propanoic acid (PubChem CID 122007538) has the molecular formula C19H28N2O5 and a molecular weight of 364.44 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[[4-(oxan-4-yloxymethyl)phenyl]methylcarbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-[[4-(oxan-4-yloxymethyl)phenyl]methylcarbamoyl]amino]propanoic acid
PubChem CID122007538
Molecular FormulaC19H28N2O5
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Name2-methyl-3-[methyl-[[4-(oxan-4-yloxymethyl)phenyl]methylcarbamoyl]amino]propanoic acid
SMILESCC(CN(C)C(=O)NCc1ccc(COC2CCOCC2)cc1)C(=O)O
InChIInChI=1S/C19H28N2O5/c1-14(18(22)23)12-21(2)19(24)20-11-15-3-5-16(6-4-15)13-26-17-7-9-25-10-8-17/h3-6,14,17H,7-13H2,1-2H3,(H,20,24)(H,22,23)
InChIKeyYVJPLEIMHZMWQO-UHFFFAOYSA-N
XLogP2.24
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 ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-ethylphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 106900482
4-[[[4-(oxan-4-yloxymethyl)phenyl]methylamino]methyl]benzoic acid
CID 122032102
1-(1-cyclobutylethyl)-3-[[4-(oxan-4-yloxymethyl)phenyl]methyl]urea
CID 84590236
3-[(3-cyclopentyloxy-4-methoxyphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122000764
3-[[4-(3-methoxypropoxy)phenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122013930
5-[[4-(oxan-4-yloxymethyl)phenyl]methylcarbamoyl]thiophene-2-carboxylic acid
CID 120695960
3-[(4-fluorophenyl)methyl]-1-methyl-1-(oxan-4-ylmethyl)urea
CID 110875744
2-[4-(oxan-4-yloxymethyl)phenyl]acetic acid
CID 105344934
5-[[4-(oxan-4-yloxymethyl)phenyl]methylcarbamoyl]pyrazine-2-carboxylic acid
CID 120695954
3-[[4-[(2-fluorophenyl)methoxy]phenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122010216
4-[[[methyl(oxan-4-ylmethyl)carbamoyl]amino]methyl]benzoic acid
CID 119068665
2-[4-(oxan-4-yloxymethyl)phenyl]propanehydrazide
CID 105351515

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[[4-(oxan-4-yloxymethyl)phenyl]methylcarbamoyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-[[4-(oxan-4-yloxymethyl)phenyl]methylcarbamoyl]amino]propanoic acid (CID 122007538) is 2-methyl-3-[methyl-[[4-(oxan-4-yloxymethyl)phenyl]methylcarbamoyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-[[4-(oxan-4-yloxymethyl)phenyl]methylcarbamoyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-[[4-(oxan-4-yloxymethyl)phenyl]methylcarbamoyl]amino]propanoic acid is CC(CN(C)C(=O)NCc1ccc(COC2CCOCC2)cc1)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl-[[4-(oxan-4-yloxymethyl)phenyl]methylcarbamoyl]amino]propanoic acid?
The InChIKey is YVJPLEIMHZMWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5/c1-14(18(22)23)12-21(2)19(24)20-11-15-3-5-16(6-4-15)13-26-17-7-9-25-10-8-17/h3-6,14,17H,7-13H2,1-2H3,(H,20,24)(H,22,23).
What are the key properties of 2-methyl-3-[methyl-[[4-(oxan-4-yloxymethyl)phenyl]methylcarbamoyl]amino]propanoic acid?
2-methyl-3-[methyl-[[4-(oxan-4-yloxymethyl)phenyl]methylcarbamoyl]amino]propanoic acid has a molecular weight of 364.44 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[[4-(oxan-4-yloxymethyl)phenyl]methylcarbamoyl]amino]propanoic acid is sourced from PubChem (CID 122007538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).