2-[(2-amino-1-methoxyethyl)amino]butanoic acid

C7H16N2O3 — CID 174519980

IUPAC2-[(2-amino-1-methoxyethyl)amino]butanoic acid
SMILESCCC(NC(CN)OC)C(=O)O
InChIInChI=1S/C7H16N2O3/c1-3-5(7(10)11)9-6(4-8)12-2/h5-6,9H,3-4,8H2,1-2H3,(H,10,11)
InChIKeyRNBDLLHQJIJZHE-UHFFFAOYSA-N
MW176.22 g/mol
LogP-0.63
Rot. Bonds6

About 2-[(2-amino-1-methoxyethyl)amino]butanoic acid

2-[(2-amino-1-methoxyethyl)amino]butanoic acid (PubChem CID 174519980) has the molecular formula C7H16N2O3 and a molecular weight of 176.22 g/mol. Its IUPAC name is 2-[(2-amino-1-methoxyethyl)amino]butanoic acid.

Molecular Properties

Compound Name2-[(2-amino-1-methoxyethyl)amino]butanoic acid
PubChem CID174519980
Molecular FormulaC7H16N2O3
Molecular Weight176.22 g/mol
Exact Mass176.12
IUPAC Name2-[(2-amino-1-methoxyethyl)amino]butanoic acid
SMILESCCC(NC(CN)OC)C(=O)O
InChIInChI=1S/C7H16N2O3/c1-3-5(7(10)11)9-6(4-8)12-2/h5-6,9H,3-4,8H2,1-2H3,(H,10,11)
InChIKeyRNBDLLHQJIJZHE-UHFFFAOYSA-N
XLogP-0.63
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 5-0.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(3-amino-2-methoxypropanoyl)amino]butanoic acid
CID 106113366
2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]butanoic acid
CID 115352711
2-(1-hydroxyethylamino)butanoic acid
CID 141327020
2-[(1-hydroxy-3-methoxypropan-2-yl)amino]butanoic acid
CID 106187891
2-[(1-hydroxy-2-methylpropyl)amino]butanoic acid
CID 88507731
2-[(3-amino-2-methoxypropanoyl)amino]hexanoic acid
CID 106112321
(2S)-2-[(3-amino-2-methoxypropanoyl)amino]hexanoic acid
CID 106114110
2-[(1-methoxy-1-oxobutan-2-yl)amino]-3-methylbutanoic acid
CID 115353276
2-[(4-amino-2-oxobutyl)amino]butanoic acid
CID 151724427
2-[(2-methoxy-2-oxoethyl)amino]butanoic acid
CID 64667124
2-[(3-amino-2-methoxypropanoyl)amino]-5-methoxypentanoic acid
CID 114145147
(2R)-2-[(3-amino-2-methoxypropanoyl)amino]-4-methylpentanoic acid
CID 106112659

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-1-methoxyethyl)amino]butanoic acid?
The IUPAC name of 2-[(2-amino-1-methoxyethyl)amino]butanoic acid (CID 174519980) is 2-[(2-amino-1-methoxyethyl)amino]butanoic acid.
What is the SMILES notation for 2-[(2-amino-1-methoxyethyl)amino]butanoic acid?
The canonical SMILES for 2-[(2-amino-1-methoxyethyl)amino]butanoic acid is CCC(NC(CN)OC)C(=O)O.
What is the InChIKey of 2-[(2-amino-1-methoxyethyl)amino]butanoic acid?
The InChIKey is RNBDLLHQJIJZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2O3/c1-3-5(7(10)11)9-6(4-8)12-2/h5-6,9H,3-4,8H2,1-2H3,(H,10,11).
What are the key properties of 2-[(2-amino-1-methoxyethyl)amino]butanoic acid?
2-[(2-amino-1-methoxyethyl)amino]butanoic acid has a molecular weight of 176.22 g/mol, XLogP of -0.63, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-1-methoxyethyl)amino]butanoic acid is sourced from PubChem (CID 174519980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).