2-[[[2-amino-3-(methylamino)propoxy]amino]methyl]-3-sulfanylpropanoic acid

C8H19N3O3S — CID 159549179

IUPAC2-[[[2-amino-3-(methylamino)propoxy]amino]methyl]-3-sulfanylpropanoic acid
SMILESCNCC(N)CONCC(CS)C(=O)O
InChIInChI=1S/C8H19N3O3S/c1-10-3-7(9)4-14-11-2-6(5-15)8(12)13/h6-7,10-11,15H,2-5,9H2,1H3,(H,12,13)
InChIKeyGKUKBTICGFEDLT-UHFFFAOYSA-N
MW237.32 g/mol
LogP-1.32
Rot. Bonds9

About 2-[[[2-amino-3-(methylamino)propoxy]amino]methyl]-3-sulfanylpropanoic acid

2-[[[2-amino-3-(methylamino)propoxy]amino]methyl]-3-sulfanylpropanoic acid (PubChem CID 159549179) has the molecular formula C8H19N3O3S and a molecular weight of 237.32 g/mol. Its IUPAC name is 2-[[[2-amino-3-(methylamino)propoxy]amino]methyl]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[[[2-amino-3-(methylamino)propoxy]amino]methyl]-3-sulfanylpropanoic acid
PubChem CID159549179
Molecular FormulaC8H19N3O3S
Molecular Weight237.32 g/mol
Exact Mass237.11
IUPAC Name2-[[[2-amino-3-(methylamino)propoxy]amino]methyl]-3-sulfanylpropanoic acid
SMILESCNCC(N)CONCC(CS)C(=O)O
InChIInChI=1S/C8H19N3O3S/c1-10-3-7(9)4-14-11-2-6(5-15)8(12)13/h6-7,10-11,15H,2-5,9H2,1H3,(H,12,13)
InChIKeyGKUKBTICGFEDLT-UHFFFAOYSA-N
XLogP-1.32
TPSA96.61 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 5-1.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[[[2-amino-3-(methylamino)propoxy]amino]methyl]-3-sulfanylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-(acetamidomethyl)-3-sulfanylpropanoic acid
CID 175370345
2-amino-3-(2-methylpropoxyamino)propanoic acid
CID 103261578
4-amino-2-methyl-5-(methylamino)pentanoic acid
CID 142843506
4-methoxy-2-(methylaminomethyl)butanoic acid
CID 117236960
4-amino-2-(methylaminomethyl)-4-oxobutanoic acid
CID 89475350
2-(methylaminomethyl)butanedioic acid
CID 84651177
4-hydroxy-2-(methylaminomethyl)butanoic acid
CID 117236956
2-(tert-butylsulfanylmethyl)-3-(methylamino)propanoic acid
CID 146645107
2-amino-3-sulfanylpropanoic acid
CID 21459566
(2S)-2-amino-3-sulfanylpropanoic acid;2-amino-3-sulfanylpropanoic acid
CID 138731668
(2R)-2-amino-3-sulfanylpropanoic acid;2-amino-3-sulfanylpropanoic acid
CID 87266348
(2R)-3-N-methylpropane-1,2,3-triamine
CID 155906228

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-amino-3-(methylamino)propoxy]amino]methyl]-3-sulfanylpropanoic acid?
The IUPAC name of 2-[[[2-amino-3-(methylamino)propoxy]amino]methyl]-3-sulfanylpropanoic acid (CID 159549179) is 2-[[[2-amino-3-(methylamino)propoxy]amino]methyl]-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-[[[2-amino-3-(methylamino)propoxy]amino]methyl]-3-sulfanylpropanoic acid?
The canonical SMILES for 2-[[[2-amino-3-(methylamino)propoxy]amino]methyl]-3-sulfanylpropanoic acid is CNCC(N)CONCC(CS)C(=O)O.
What is the InChIKey of 2-[[[2-amino-3-(methylamino)propoxy]amino]methyl]-3-sulfanylpropanoic acid?
The InChIKey is GKUKBTICGFEDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N3O3S/c1-10-3-7(9)4-14-11-2-6(5-15)8(12)13/h6-7,10-11,15H,2-5,9H2,1H3,(H,12,13).
What are the key properties of 2-[[[2-amino-3-(methylamino)propoxy]amino]methyl]-3-sulfanylpropanoic acid?
2-[[[2-amino-3-(methylamino)propoxy]amino]methyl]-3-sulfanylpropanoic acid has a molecular weight of 237.32 g/mol, XLogP of -1.32, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-amino-3-(methylamino)propoxy]amino]methyl]-3-sulfanylpropanoic acid is sourced from PubChem (CID 159549179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).