3-[[4-(3-methoxy-2-methyl-3-oxopropyl)phenyl]carbamoyl-methylamino]propanoic acid

C16H22N2O5 — CID 122089886

IUPAC3-[[4-(3-methoxy-2-methyl-3-oxopropyl)phenyl]carbamoyl-methylamino]propanoic acid
SMILESCOC(=O)C(C)Cc1ccc(NC(=O)N(C)CCC(=O)O)cc1
InChIInChI=1S/C16H22N2O5/c1-11(15(21)23-3)10-12-4-6-13(7-5-12)17-16(22)18(2)9-8-14(19)20/h4-7,11H,8-10H2,1-3H3,(H,17,22)(H,19,20)
InChIKeyLWMZNTLOCJAXCK-UHFFFAOYSA-N
MW322.36 g/mol
LogP1.98
Rot. Bonds7

About 3-[[4-(3-methoxy-2-methyl-3-oxopropyl)phenyl]carbamoyl-methylamino]propanoic acid

3-[[4-(3-methoxy-2-methyl-3-oxopropyl)phenyl]carbamoyl-methylamino]propanoic acid (PubChem CID 122089886) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is 3-[[4-(3-methoxy-2-methyl-3-oxopropyl)phenyl]carbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(3-methoxy-2-methyl-3-oxopropyl)phenyl]carbamoyl-methylamino]propanoic acid
PubChem CID122089886
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name3-[[4-(3-methoxy-2-methyl-3-oxopropyl)phenyl]carbamoyl-methylamino]propanoic acid
SMILESCOC(=O)C(C)Cc1ccc(NC(=O)N(C)CCC(=O)O)cc1
InChIInChI=1S/C16H22N2O5/c1-11(15(21)23-3)10-12-4-6-13(7-5-12)17-16(22)18(2)9-8-14(19)20/h4-7,11H,8-10H2,1-3H3,(H,17,22)(H,19,20)
InChIKeyLWMZNTLOCJAXCK-UHFFFAOYSA-N
XLogP1.98
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-methyl-3-phenylpropanoate
CID 11105919
methyl (2R)-3-(4-aminophenyl)-2-methylpropanoate
CID 97184757
3-[methyl-[(2R)-2-methyl-3-phenylpropanoyl]amino]propanoic acid
CID 99849415
3-[(3-methoxycarbonylphenyl)carbamoyl-methylamino]propanoic acid
CID 122076118
3-[[3-(4-methoxyphenyl)-2-methylpropyl]carbamoyl-methylamino]propanoic acid
CID 122008074
ethane;methyl 2-methyl-3-(4-methylphenyl)propanoate
CID 143972030
methyl (2S)-3-(4-chlorophenyl)-2-methylpropanoate
CID 40999700
methyl (2R)-3-(4-fluorophenyl)-2-methylpropanoate
CID 40999693
4-[[4-(cyanomethyl)phenyl]carbamoyl-methylamino]butanoic acid
CID 62301697
3-(4-ethylphenyl)-1-(3-hydroxybutyl)-1-methylurea
CID 111578837
2-[methyl-[(4-propan-2-yloxyphenyl)carbamoyl]amino]acetic acid
CID 43318594
3-(4-ethylphenyl)-1-methyl-1-propylurea
CID 142207393

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-methoxy-2-methyl-3-oxopropyl)phenyl]carbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[[4-(3-methoxy-2-methyl-3-oxopropyl)phenyl]carbamoyl-methylamino]propanoic acid (CID 122089886) is 3-[[4-(3-methoxy-2-methyl-3-oxopropyl)phenyl]carbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-(3-methoxy-2-methyl-3-oxopropyl)phenyl]carbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[[4-(3-methoxy-2-methyl-3-oxopropyl)phenyl]carbamoyl-methylamino]propanoic acid is COC(=O)C(C)Cc1ccc(NC(=O)N(C)CCC(=O)O)cc1.
What is the InChIKey of 3-[[4-(3-methoxy-2-methyl-3-oxopropyl)phenyl]carbamoyl-methylamino]propanoic acid?
The InChIKey is LWMZNTLOCJAXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-11(15(21)23-3)10-12-4-6-13(7-5-12)17-16(22)18(2)9-8-14(19)20/h4-7,11H,8-10H2,1-3H3,(H,17,22)(H,19,20).
What are the key properties of 3-[[4-(3-methoxy-2-methyl-3-oxopropyl)phenyl]carbamoyl-methylamino]propanoic acid?
3-[[4-(3-methoxy-2-methyl-3-oxopropyl)phenyl]carbamoyl-methylamino]propanoic acid has a molecular weight of 322.36 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-methoxy-2-methyl-3-oxopropyl)phenyl]carbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 122089886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).