3-(1H-imidazol-2-ylsulfanyl)-2-(propylamino)propanoic acid

C9H15N3O2S — CID 107781988

IUPAC3-(1H-imidazol-2-ylsulfanyl)-2-(propylamino)propanoic acid
SMILESCCCNC(CSc1ncc[nH]1)C(=O)O
InChIInChI=1S/C9H15N3O2S/c1-2-3-10-7(8(13)14)6-15-9-11-4-5-12-9/h4-5,7,10H,2-3,6H2,1H3,(H,11,12)(H,13,14)
InChIKeyRAWPEEKMFVYDIZ-UHFFFAOYSA-N
MW229.30 g/mol
LogP0.95
Rot. Bonds7

About 3-(1H-imidazol-2-ylsulfanyl)-2-(propylamino)propanoic acid

3-(1H-imidazol-2-ylsulfanyl)-2-(propylamino)propanoic acid (PubChem CID 107781988) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is 3-(1H-imidazol-2-ylsulfanyl)-2-(propylamino)propanoic acid.

Molecular Properties

Compound Name3-(1H-imidazol-2-ylsulfanyl)-2-(propylamino)propanoic acid
PubChem CID107781988
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC Name3-(1H-imidazol-2-ylsulfanyl)-2-(propylamino)propanoic acid
SMILESCCCNC(CSc1ncc[nH]1)C(=O)O
InChIInChI=1S/C9H15N3O2S/c1-2-3-10-7(8(13)14)6-15-9-11-4-5-12-9/h4-5,7,10H,2-3,6H2,1H3,(H,11,12)(H,13,14)
InChIKeyRAWPEEKMFVYDIZ-UHFFFAOYSA-N
XLogP0.95
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(1H-imidazol-2-ylsulfanyl)-2-(propylamino)propanoate
CID 107781960
1-(1H-imidazol-2-ylsulfanyl)-N-propylpropan-2-amine
CID 107783836
2-chloro-3-(1H-imidazol-2-ylsulfanyl)propanoic acid
CID 107782758
N-[2-(1H-imidazol-2-ylsulfanyl)-1-(4-propan-2-ylphenyl)ethyl]propan-1-amine
CID 107783749
methyl 2-amino-3-(1H-imidazol-2-ylsulfanyl)propanoate
CID 107781808
3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoic acid
CID 62882396
(2S)-3-hydroxy-2-(propylamino)propanoic acid
CID 55287062
2-amino-3-(1H-imidazol-2-ylsulfanyl)propan-1-ol
CID 107784621
3-(3-methylbutylsulfanyl)-2-(propylamino)propanoic acid
CID 107756351
N-ethyl-2-(1H-imidazol-2-ylsulfanyl)-1-(4-propan-2-ylphenyl)ethanamine
CID 107783914
1-(1H-imidazol-2-ylsulfanyl)-3-(2-methoxyethoxy)propan-2-ol
CID 107780891
2-(1H-imidazole-2-carbonylamino)pentanoic acid
CID 167781868

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-2-ylsulfanyl)-2-(propylamino)propanoic acid?
The IUPAC name of 3-(1H-imidazol-2-ylsulfanyl)-2-(propylamino)propanoic acid (CID 107781988) is 3-(1H-imidazol-2-ylsulfanyl)-2-(propylamino)propanoic acid.
What is the SMILES notation for 3-(1H-imidazol-2-ylsulfanyl)-2-(propylamino)propanoic acid?
The canonical SMILES for 3-(1H-imidazol-2-ylsulfanyl)-2-(propylamino)propanoic acid is CCCNC(CSc1ncc[nH]1)C(=O)O.
What is the InChIKey of 3-(1H-imidazol-2-ylsulfanyl)-2-(propylamino)propanoic acid?
The InChIKey is RAWPEEKMFVYDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-2-3-10-7(8(13)14)6-15-9-11-4-5-12-9/h4-5,7,10H,2-3,6H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 3-(1H-imidazol-2-ylsulfanyl)-2-(propylamino)propanoic acid?
3-(1H-imidazol-2-ylsulfanyl)-2-(propylamino)propanoic acid has a molecular weight of 229.30 g/mol, XLogP of 0.95, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-2-ylsulfanyl)-2-(propylamino)propanoic acid is sourced from PubChem (CID 107781988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).