2-[(3-butoxy-2-hydroxypropyl)amino]-3-(2-pyridin-4-ylethylsulfanyl)propanoic acid

C17H28N2O4S — CID 142028796

IUPAC2-[(3-butoxy-2-hydroxypropyl)amino]-3-(2-pyridin-4-ylethylsulfanyl)propanoic acid
SMILESCCCCOCC(O)CNC(CSCCc1ccncc1)C(=O)O
InChIInChI=1S/C17H28N2O4S/c1-2-3-9-23-12-15(20)11-19-16(17(21)22)13-24-10-6-14-4-7-18-8-5-14/h4-5,7-8,15-16,19-20H,2-3,6,9-13H2,1H3,(H,21,22)
InChIKeyLFYNHOYZJXXBPX-UHFFFAOYSA-N
MW356.49 g/mol
LogP1.58
Rot. Bonds14

About 2-[(3-butoxy-2-hydroxypropyl)amino]-3-(2-pyridin-4-ylethylsulfanyl)propanoic acid

2-[(3-butoxy-2-hydroxypropyl)amino]-3-(2-pyridin-4-ylethylsulfanyl)propanoic acid (PubChem CID 142028796) has the molecular formula C17H28N2O4S and a molecular weight of 356.49 g/mol. Its IUPAC name is 2-[(3-butoxy-2-hydroxypropyl)amino]-3-(2-pyridin-4-ylethylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-[(3-butoxy-2-hydroxypropyl)amino]-3-(2-pyridin-4-ylethylsulfanyl)propanoic acid
PubChem CID142028796
Molecular FormulaC17H28N2O4S
Molecular Weight356.49 g/mol
Exact Mass356.18
IUPAC Name2-[(3-butoxy-2-hydroxypropyl)amino]-3-(2-pyridin-4-ylethylsulfanyl)propanoic acid
SMILESCCCCOCC(O)CNC(CSCCc1ccncc1)C(=O)O
InChIInChI=1S/C17H28N2O4S/c1-2-3-9-23-12-15(20)11-19-16(17(21)22)13-24-10-6-14-4-7-18-8-5-14/h4-5,7-8,15-16,19-20H,2-3,6,9-13H2,1H3,(H,21,22)
InChIKeyLFYNHOYZJXXBPX-UHFFFAOYSA-N
XLogP1.58
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(3-butoxy-2-hydroxypropyl)amino]-3-(2-pyridin-4-ylethylsulfanyl)propanoic acid with MolForge

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Related Compounds

1-(2-butoxyethoxy)-3-[[(1S)-1-pyridin-4-ylethyl]amino]propan-2-ol
CID 81395520
1-hexoxy-3-(pyridin-4-ylmethylamino)propan-2-ol
CID 60633945
1-butoxy-3-(3-phenylpropylamino)propan-2-ol
CID 107262604
2-amino-3-[[2-carboxy-2-[[2-hydroxy-3-[4-(2-hydroxybutoxy)butoxy]propyl]amino]ethyl]disulfanyl]propanoic acid
CID 21026800
1-butoxy-3-[[3-[[(3-butoxy-2-hydroxypropyl)amino]methyl]phenyl]methylamino]propan-2-ol
CID 101292349
4-[2-(3-ethoxypropylsulfanyl)ethyl]pyridine
CID 70847983
2-(pyridin-4-ylmethylamino)hexanoic acid
CID 103236246
(2R)-2-[(2-hydroxy-3-tetradecoxypropyl)amino]propanoic acid
CID 101333987
1-(2-phenylethoxy)-3-(propan-2-ylamino)propan-2-ol
CID 14223890
2-methyl-3-(2-phenylethylsulfanyl)propanoic acid
CID 64916880
1-butoxy-3-pentylsulfanylpropan-2-ol
CID 107266532
(2S)-2-(butylsulfonylamino)-3-[4-(4-pyridin-4-ylbutoxy)phenyl]propanoic acid
CID 10863000

Frequently Asked Questions

What is the IUPAC name of 2-[(3-butoxy-2-hydroxypropyl)amino]-3-(2-pyridin-4-ylethylsulfanyl)propanoic acid?
The IUPAC name of 2-[(3-butoxy-2-hydroxypropyl)amino]-3-(2-pyridin-4-ylethylsulfanyl)propanoic acid (CID 142028796) is 2-[(3-butoxy-2-hydroxypropyl)amino]-3-(2-pyridin-4-ylethylsulfanyl)propanoic acid.
What is the SMILES notation for 2-[(3-butoxy-2-hydroxypropyl)amino]-3-(2-pyridin-4-ylethylsulfanyl)propanoic acid?
The canonical SMILES for 2-[(3-butoxy-2-hydroxypropyl)amino]-3-(2-pyridin-4-ylethylsulfanyl)propanoic acid is CCCCOCC(O)CNC(CSCCc1ccncc1)C(=O)O.
What is the InChIKey of 2-[(3-butoxy-2-hydroxypropyl)amino]-3-(2-pyridin-4-ylethylsulfanyl)propanoic acid?
The InChIKey is LFYNHOYZJXXBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O4S/c1-2-3-9-23-12-15(20)11-19-16(17(21)22)13-24-10-6-14-4-7-18-8-5-14/h4-5,7-8,15-16,19-20H,2-3,6,9-13H2,1H3,(H,21,22).
What are the key properties of 2-[(3-butoxy-2-hydroxypropyl)amino]-3-(2-pyridin-4-ylethylsulfanyl)propanoic acid?
2-[(3-butoxy-2-hydroxypropyl)amino]-3-(2-pyridin-4-ylethylsulfanyl)propanoic acid has a molecular weight of 356.49 g/mol, XLogP of 1.58, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-butoxy-2-hydroxypropyl)amino]-3-(2-pyridin-4-ylethylsulfanyl)propanoic acid is sourced from PubChem (CID 142028796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).