2-methoxy-3-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]propanoic acid

C12H25N3O4 — CID 106110731

IUPAC2-methoxy-3-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]propanoic acid
SMILESCOC(CNC(=O)NCCCN(C)C(C)C)C(=O)O
InChIInChI=1S/C12H25N3O4/c1-9(2)15(3)7-5-6-13-12(18)14-8-10(19-4)11(16)17/h9-10H,5-8H2,1-4H3,(H,16,17)(H2,13,14,18)
InChIKeyUQIYNFICLRFHME-UHFFFAOYSA-N
MW275.35 g/mol
LogP0.12
Rot. Bonds9

About 2-methoxy-3-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]propanoic acid

2-methoxy-3-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]propanoic acid (PubChem CID 106110731) has the molecular formula C12H25N3O4 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-methoxy-3-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name2-methoxy-3-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]propanoic acid
PubChem CID106110731
Molecular FormulaC12H25N3O4
Molecular Weight275.35 g/mol
Exact Mass275.18
IUPAC Name2-methoxy-3-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]propanoic acid
SMILESCOC(CNC(=O)NCCCN(C)C(C)C)C(=O)O
InChIInChI=1S/C12H25N3O4/c1-9(2)15(3)7-5-6-13-12(18)14-8-10(19-4)11(16)17/h9-10H,5-8H2,1-4H3,(H,16,17)(H2,13,14,18)
InChIKeyUQIYNFICLRFHME-UHFFFAOYSA-N
XLogP0.12
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-hydroxy-3-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]propanoic acid
CID 106039229
2-methoxy-3-(3-sulfamoylpropylcarbamoylamino)propanoic acid
CID 106110030
2-methoxy-3-(4-methoxybutylcarbamoylamino)propanoic acid
CID 106110012
2-methoxy-3-(5-methoxypentylcarbamoylamino)propanoic acid
CID 114144824
3-[(5-amino-5-oxopentyl)carbamoylamino]-2-methoxypropanoic acid
CID 106239007
(2R)-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid
CID 106039191
2-methoxy-3-(2-methylsulfinylethylcarbamoylamino)propanoic acid
CID 106110510
(2S)-2-amino-N-[3-[methyl(propan-2-yl)amino]propyl]propanamide
CID 106047587
(2S)-4-hydroxy-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid
CID 114139590
3-[[3-hydroxypropyl(propan-2-yl)carbamoyl]amino]-2-methoxypropanoic acid
CID 106109959
4-methyl-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]pentanoic acid
CID 103995873
3-[[4-[methyl(propan-2-yl)amino]butylcarbamoylamino]methyl]pentanoic acid
CID 81066484

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]propanoic acid?
The IUPAC name of 2-methoxy-3-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]propanoic acid (CID 106110731) is 2-methoxy-3-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]propanoic acid.
What is the SMILES notation for 2-methoxy-3-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]propanoic acid?
The canonical SMILES for 2-methoxy-3-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]propanoic acid is COC(CNC(=O)NCCCN(C)C(C)C)C(=O)O.
What is the InChIKey of 2-methoxy-3-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]propanoic acid?
The InChIKey is UQIYNFICLRFHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O4/c1-9(2)15(3)7-5-6-13-12(18)14-8-10(19-4)11(16)17/h9-10H,5-8H2,1-4H3,(H,16,17)(H2,13,14,18).
What are the key properties of 2-methoxy-3-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]propanoic acid?
2-methoxy-3-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]propanoic acid has a molecular weight of 275.35 g/mol, XLogP of 0.12, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]propanoic acid is sourced from PubChem (CID 106110731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).