3-(3-methylbutylsulfanyl)-2-(propylamino)propanoic acid

C11H23NO2S — CID 107756351

IUPAC3-(3-methylbutylsulfanyl)-2-(propylamino)propanoic acid
SMILESCCCNC(CSCCC(C)C)C(=O)O
InChIInChI=1S/C11H23NO2S/c1-4-6-12-10(11(13)14)8-15-7-5-9(2)3/h9-10,12H,4-8H2,1-3H3,(H,13,14)
InChIKeyNXLLHLCHCQZNRC-UHFFFAOYSA-N
MW233.38 g/mol
LogP2.22
Rot. Bonds9

About 3-(3-methylbutylsulfanyl)-2-(propylamino)propanoic acid

3-(3-methylbutylsulfanyl)-2-(propylamino)propanoic acid (PubChem CID 107756351) has the molecular formula C11H23NO2S and a molecular weight of 233.38 g/mol. Its IUPAC name is 3-(3-methylbutylsulfanyl)-2-(propylamino)propanoic acid.

Molecular Properties

Compound Name3-(3-methylbutylsulfanyl)-2-(propylamino)propanoic acid
PubChem CID107756351
Molecular FormulaC11H23NO2S
Molecular Weight233.38 g/mol
Exact Mass233.14
IUPAC Name3-(3-methylbutylsulfanyl)-2-(propylamino)propanoic acid
SMILESCCCNC(CSCCC(C)C)C(=O)O
InChIInChI=1S/C11H23NO2S/c1-4-6-12-10(11(13)14)8-15-7-5-9(2)3/h9-10,12H,4-8H2,1-3H3,(H,13,14)
InChIKeyNXLLHLCHCQZNRC-UHFFFAOYSA-N
XLogP2.22
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.38
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-pentylsulfanyl-2-(propylamino)butanoic acid
CID 107755541
4-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-2-(propylamino)butanoic acid
CID 114234463
4-(3-methylbutoxy)-2-(propylamino)butanoic acid
CID 63039470
(2S)-3-hydroxy-2-(propylamino)propanoic acid
CID 55287062
3-(2-methylsulfonylethylsulfanyl)-2-(propylamino)propanamide
CID 63658893
2-[[2-(3-methylbutylsulfanyl)acetyl]amino]butanoic acid
CID 115731057
2-(propylamino)tetradecanoic acid
CID 54527307
calcium;hydride;4-hydroxy-2-(propylamino)butanoic acid;radon
CID 174783521
(2R)-2-acetamido-3-(3,7,11,15-tetramethylhexadecylsulfanyl)propanoic acid
CID 89028198
ethyl 3-pentylsulfanyl-2-(propylamino)propanoate
CID 107755402
(2R)-3-butylsulfanyl-2-methylpropanoic acid
CID 159374955
(2R)-3-[[2-carboxy-2-(pentylamino)ethyl]disulfanyl]-2-(pentylamino)propanoic acid
CID 87470743

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutylsulfanyl)-2-(propylamino)propanoic acid?
The IUPAC name of 3-(3-methylbutylsulfanyl)-2-(propylamino)propanoic acid (CID 107756351) is 3-(3-methylbutylsulfanyl)-2-(propylamino)propanoic acid.
What is the SMILES notation for 3-(3-methylbutylsulfanyl)-2-(propylamino)propanoic acid?
The canonical SMILES for 3-(3-methylbutylsulfanyl)-2-(propylamino)propanoic acid is CCCNC(CSCCC(C)C)C(=O)O.
What is the InChIKey of 3-(3-methylbutylsulfanyl)-2-(propylamino)propanoic acid?
The InChIKey is NXLLHLCHCQZNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO2S/c1-4-6-12-10(11(13)14)8-15-7-5-9(2)3/h9-10,12H,4-8H2,1-3H3,(H,13,14).
What are the key properties of 3-(3-methylbutylsulfanyl)-2-(propylamino)propanoic acid?
3-(3-methylbutylsulfanyl)-2-(propylamino)propanoic acid has a molecular weight of 233.38 g/mol, XLogP of 2.22, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutylsulfanyl)-2-(propylamino)propanoic acid is sourced from PubChem (CID 107756351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).