2-methoxy-3-[(1-methylpiperidin-3-yl)methylcarbamoylamino]propanoic acid

C12H23N3O4 — CID 114144666

IUPAC2-methoxy-3-[(1-methylpiperidin-3-yl)methylcarbamoylamino]propanoic acid
SMILESCOC(CNC(=O)NCC1CCCN(C)C1)C(=O)O
InChIInChI=1S/C12H23N3O4/c1-15-5-3-4-9(8-15)6-13-12(18)14-7-10(19-2)11(16)17/h9-10H,3-8H2,1-2H3,(H,16,17)(H2,13,14,18)
InChIKeyVKTBCBQAYXPGKD-UHFFFAOYSA-N
MW273.33 g/mol
LogP-0.27
Rot. Bonds6

About 2-methoxy-3-[(1-methylpiperidin-3-yl)methylcarbamoylamino]propanoic acid

2-methoxy-3-[(1-methylpiperidin-3-yl)methylcarbamoylamino]propanoic acid (PubChem CID 114144666) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-methoxy-3-[(1-methylpiperidin-3-yl)methylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name2-methoxy-3-[(1-methylpiperidin-3-yl)methylcarbamoylamino]propanoic acid
PubChem CID114144666
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name2-methoxy-3-[(1-methylpiperidin-3-yl)methylcarbamoylamino]propanoic acid
SMILESCOC(CNC(=O)NCC1CCCN(C)C1)C(=O)O
InChIInChI=1S/C12H23N3O4/c1-15-5-3-4-9(8-15)6-13-12(18)14-7-10(19-2)11(16)17/h9-10H,3-8H2,1-2H3,(H,16,17)(H2,13,14,18)
InChIKeyVKTBCBQAYXPGKD-UHFFFAOYSA-N
XLogP-0.27
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-3-[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoylamino]propanoic acid
CID 106110039
2-methoxy-3-[(3-methylcyclohexyl)methylcarbamoylamino]propanoic acid
CID 106110718
3-methoxy-2-[(1-methylpiperidin-3-yl)methylcarbamoylamino]propanoic acid
CID 81084966
2-methoxy-3-[(3-methylcyclopentyl)methylcarbamoylamino]propanoic acid
CID 106110630
(2S)-4-hydroxy-2-[(1-methylpiperidin-3-yl)methylcarbamoylamino]butanoic acid
CID 107827202
2,2-dimethyl-3-[(1-methylpiperidin-3-yl)methylcarbamoylamino]propanoic acid
CID 115428664
2-methoxy-3-(thiolan-2-ylmethylcarbamoylamino)propanoic acid
CID 106110354
2-methoxy-3-(thian-2-ylmethylcarbamoylamino)propanoic acid
CID 114144741
2-methoxy-3-[(4-propylazepane-1-carbonyl)amino]propanoic acid
CID 106110228
3-methyl-4-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]butanoic acid
CID 81070073
1-[(1-methylpiperidin-3-yl)methylcarbamoylamino]cyclobutane-1-carboxylic acid
CID 81162898
3-(cyclopentylcarbamoylamino)-2-methoxypropanoic acid
CID 106108236

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-[(1-methylpiperidin-3-yl)methylcarbamoylamino]propanoic acid?
The IUPAC name of 2-methoxy-3-[(1-methylpiperidin-3-yl)methylcarbamoylamino]propanoic acid (CID 114144666) is 2-methoxy-3-[(1-methylpiperidin-3-yl)methylcarbamoylamino]propanoic acid.
What is the SMILES notation for 2-methoxy-3-[(1-methylpiperidin-3-yl)methylcarbamoylamino]propanoic acid?
The canonical SMILES for 2-methoxy-3-[(1-methylpiperidin-3-yl)methylcarbamoylamino]propanoic acid is COC(CNC(=O)NCC1CCCN(C)C1)C(=O)O.
What is the InChIKey of 2-methoxy-3-[(1-methylpiperidin-3-yl)methylcarbamoylamino]propanoic acid?
The InChIKey is VKTBCBQAYXPGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-15-5-3-4-9(8-15)6-13-12(18)14-7-10(19-2)11(16)17/h9-10H,3-8H2,1-2H3,(H,16,17)(H2,13,14,18).
What are the key properties of 2-methoxy-3-[(1-methylpiperidin-3-yl)methylcarbamoylamino]propanoic acid?
2-methoxy-3-[(1-methylpiperidin-3-yl)methylcarbamoylamino]propanoic acid has a molecular weight of 273.33 g/mol, XLogP of -0.27, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-[(1-methylpiperidin-3-yl)methylcarbamoylamino]propanoic acid is sourced from PubChem (CID 114144666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).