2-acetamido-3-[3-[methyl(propan-2-yl)amino]propylamino]propanoic acid

C12H25N3O3 — CID 106036472

IUPAC2-acetamido-3-[3-[methyl(propan-2-yl)amino]propylamino]propanoic acid
SMILESCC(=O)NC(CNCCCN(C)C(C)C)C(=O)O
InChIInChI=1S/C12H25N3O3/c1-9(2)15(4)7-5-6-13-8-11(12(17)18)14-10(3)16/h9,11,13H,5-8H2,1-4H3,(H,14,16)(H,17,18)
InChIKeyOYSYXHBOYRJZOG-UHFFFAOYSA-N
MW259.35 g/mol
LogP-0.10
Rot. Bonds9

About 2-acetamido-3-[3-[methyl(propan-2-yl)amino]propylamino]propanoic acid

2-acetamido-3-[3-[methyl(propan-2-yl)amino]propylamino]propanoic acid (PubChem CID 106036472) has the molecular formula C12H25N3O3 and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-acetamido-3-[3-[methyl(propan-2-yl)amino]propylamino]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[3-[methyl(propan-2-yl)amino]propylamino]propanoic acid
PubChem CID106036472
Molecular FormulaC12H25N3O3
Molecular Weight259.35 g/mol
Exact Mass259.19
IUPAC Name2-acetamido-3-[3-[methyl(propan-2-yl)amino]propylamino]propanoic acid
SMILESCC(=O)NC(CNCCCN(C)C(C)C)C(=O)O
InChIInChI=1S/C12H25N3O3/c1-9(2)15(4)7-5-6-13-8-11(12(17)18)14-10(3)16/h9,11,13H,5-8H2,1-4H3,(H,14,16)(H,17,18)
InChIKeyOYSYXHBOYRJZOG-UHFFFAOYSA-N
XLogP-0.10
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 5-0.10
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

2-acetamido-3-(4,4,4-trifluorobutylamino)propanoic acid
CID 115518169
2-acetamido-N-[4-[methyl(propan-2-yl)amino]butyl]-3-sulfanylpropanamide
CID 107769401
(2R)-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid
CID 106039191
2-acetamido-3-(3-phenoxypropylamino)propanoic acid
CID 64580883
(2S)-4-hydroxy-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid
CID 114139590
4-methyl-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]pentanoic acid
CID 103995873
2-acetamido-3-[[3-(methylamino)-3-oxopropyl]amino]propanoic acid
CID 64581277
2-acetamido-3-[(4-hydroxy-2-methylbutyl)amino]propanoic acid
CID 66107045
2-acetamido-3-[(3-methoxy-2-methylpropyl)amino]propanoic acid
CID 64582080
2-acetamido-3-(2,2-dimethylpropylamino)propanoic acid
CID 64583872
methyl (2R)-3-[3-(dimethylamino)propylamino]-2-methylpropanoate
CID 93035176
N-methyl-2-[3-[methyl(propan-2-yl)amino]propylamino]acetamide
CID 106045584

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[3-[methyl(propan-2-yl)amino]propylamino]propanoic acid?
The IUPAC name of 2-acetamido-3-[3-[methyl(propan-2-yl)amino]propylamino]propanoic acid (CID 106036472) is 2-acetamido-3-[3-[methyl(propan-2-yl)amino]propylamino]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[3-[methyl(propan-2-yl)amino]propylamino]propanoic acid?
The canonical SMILES for 2-acetamido-3-[3-[methyl(propan-2-yl)amino]propylamino]propanoic acid is CC(=O)NC(CNCCCN(C)C(C)C)C(=O)O.
What is the InChIKey of 2-acetamido-3-[3-[methyl(propan-2-yl)amino]propylamino]propanoic acid?
The InChIKey is OYSYXHBOYRJZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O3/c1-9(2)15(4)7-5-6-13-8-11(12(17)18)14-10(3)16/h9,11,13H,5-8H2,1-4H3,(H,14,16)(H,17,18).
What are the key properties of 2-acetamido-3-[3-[methyl(propan-2-yl)amino]propylamino]propanoic acid?
2-acetamido-3-[3-[methyl(propan-2-yl)amino]propylamino]propanoic acid has a molecular weight of 259.35 g/mol, XLogP of -0.10, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[3-[methyl(propan-2-yl)amino]propylamino]propanoic acid is sourced from PubChem (CID 106036472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).