3-[2-[2-[propyl(2-sulfinoethyl)amino]ethylamino]ethylamino]propanoic acid

C12H27N3O4S — CID 145415868

IUPAC3-[2-[2-[propyl(2-sulfinoethyl)amino]ethylamino]ethylamino]propanoic acid
SMILESCCCN(CCNCCNCCC(=O)O)CCS(=O)O
InChIInChI=1S/C12H27N3O4S/c1-2-8-15(10-11-20(18)19)9-7-14-6-5-13-4-3-12(16)17/h13-14H,2-11H2,1H3,(H,16,17)(H,18,19)
InChIKeyTTWNBVDUYHYIOA-UHFFFAOYSA-N
MW309.43 g/mol
LogP-0.43
Rot. Bonds14

About 3-[2-[2-[propyl(2-sulfinoethyl)amino]ethylamino]ethylamino]propanoic acid

3-[2-[2-[propyl(2-sulfinoethyl)amino]ethylamino]ethylamino]propanoic acid (PubChem CID 145415868) has the molecular formula C12H27N3O4S and a molecular weight of 309.43 g/mol. Its IUPAC name is 3-[2-[2-[propyl(2-sulfinoethyl)amino]ethylamino]ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[propyl(2-sulfinoethyl)amino]ethylamino]ethylamino]propanoic acid
PubChem CID145415868
Molecular FormulaC12H27N3O4S
Molecular Weight309.43 g/mol
Exact Mass309.17
IUPAC Name3-[2-[2-[propyl(2-sulfinoethyl)amino]ethylamino]ethylamino]propanoic acid
SMILESCCCN(CCNCCNCCC(=O)O)CCS(=O)O
InChIInChI=1S/C12H27N3O4S/c1-2-8-15(10-11-20(18)19)9-7-14-6-5-13-4-3-12(16)17/h13-14H,2-11H2,1H3,(H,16,17)(H,18,19)
InChIKeyTTWNBVDUYHYIOA-UHFFFAOYSA-N
XLogP-0.43
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 5-0.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[butyl(2-carboxyethyl)amino]ethylamino]propanoic acid
CID 18730704
3-[2-(diethylamino)ethylamino]propanoic acid
CID 28830296
ethane;3-(propylamino)propanoic acid
CID 145416081
3-[2-[bis(2-methoxyethyl)amino]ethylamino]propanoic acid
CID 166790089
3-[2-[2-[ethyl(2-hydroxysulfanylethyl)amino]ethylamino]ethylamino]propanoic acid
CID 145415847
3-[2-[2-[2-[2-[2-[2-(2-carboxyethylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]propanoic acid
CID 88924082
2-[2-[carboxymethyl(propyl)amino]ethylamino]acetic acid
CID 143929196
methyl 3-[2-[(3-methoxy-3-oxopropyl)-[2-[(3-methoxy-3-oxopropyl)-propylamino]ethyl]amino]ethylamino]propanoate
CID 118011739
3-[2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-ethylamino]ethyl-propylamino]propanoic acid
CID 130195991
3-[2-(decylamino)ethyl-(2-hydroxyethyl)amino]propanoic acid
CID 150216454
3-[2-(nonylamino)ethylamino]propanoic acid
CID 102117285
3-[pentyl(propyl)amino]propanoic acid
CID 82328254

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[propyl(2-sulfinoethyl)amino]ethylamino]ethylamino]propanoic acid?
The IUPAC name of 3-[2-[2-[propyl(2-sulfinoethyl)amino]ethylamino]ethylamino]propanoic acid (CID 145415868) is 3-[2-[2-[propyl(2-sulfinoethyl)amino]ethylamino]ethylamino]propanoic acid.
What is the SMILES notation for 3-[2-[2-[propyl(2-sulfinoethyl)amino]ethylamino]ethylamino]propanoic acid?
The canonical SMILES for 3-[2-[2-[propyl(2-sulfinoethyl)amino]ethylamino]ethylamino]propanoic acid is CCCN(CCNCCNCCC(=O)O)CCS(=O)O.
What is the InChIKey of 3-[2-[2-[propyl(2-sulfinoethyl)amino]ethylamino]ethylamino]propanoic acid?
The InChIKey is TTWNBVDUYHYIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O4S/c1-2-8-15(10-11-20(18)19)9-7-14-6-5-13-4-3-12(16)17/h13-14H,2-11H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-[2-[2-[propyl(2-sulfinoethyl)amino]ethylamino]ethylamino]propanoic acid?
3-[2-[2-[propyl(2-sulfinoethyl)amino]ethylamino]ethylamino]propanoic acid has a molecular weight of 309.43 g/mol, XLogP of -0.43, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[propyl(2-sulfinoethyl)amino]ethylamino]ethylamino]propanoic acid is sourced from PubChem (CID 145415868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).