methyl 3-(1H-imidazol-2-ylsulfanyl)-2-(propylamino)propanoate

C10H17N3O2S — CID 107781960

IUPACmethyl 3-(1H-imidazol-2-ylsulfanyl)-2-(propylamino)propanoate
SMILESCCCNC(CSc1ncc[nH]1)C(=O)OC
InChIInChI=1S/C10H17N3O2S/c1-3-4-11-8(9(14)15-2)7-16-10-12-5-6-13-10/h5-6,8,11H,3-4,7H2,1-2H3,(H,12,13)
InChIKeyWWSHJSBKUNNLEB-UHFFFAOYSA-N
MW243.33 g/mol
LogP1.04
Rot. Bonds7

About methyl 3-(1H-imidazol-2-ylsulfanyl)-2-(propylamino)propanoate

methyl 3-(1H-imidazol-2-ylsulfanyl)-2-(propylamino)propanoate (PubChem CID 107781960) has the molecular formula C10H17N3O2S and a molecular weight of 243.33 g/mol. Its IUPAC name is methyl 3-(1H-imidazol-2-ylsulfanyl)-2-(propylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(1H-imidazol-2-ylsulfanyl)-2-(propylamino)propanoate
PubChem CID107781960
Molecular FormulaC10H17N3O2S
Molecular Weight243.33 g/mol
Exact Mass243.10
IUPAC Namemethyl 3-(1H-imidazol-2-ylsulfanyl)-2-(propylamino)propanoate
SMILESCCCNC(CSc1ncc[nH]1)C(=O)OC
InChIInChI=1S/C10H17N3O2S/c1-3-4-11-8(9(14)15-2)7-16-10-12-5-6-13-10/h5-6,8,11H,3-4,7H2,1-2H3,(H,12,13)
InChIKeyWWSHJSBKUNNLEB-UHFFFAOYSA-N
XLogP1.04
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1H-imidazol-2-ylsulfanyl)-2-(propylamino)propanoic acid
CID 107781988
methyl 2-amino-3-(1H-imidazol-2-ylsulfanyl)propanoate
CID 107781808
1-(1H-imidazol-2-ylsulfanyl)-N-propylpropan-2-amine
CID 107783836
N-[2-(1H-imidazol-2-ylsulfanyl)-1-(4-propan-2-ylphenyl)ethyl]propan-1-amine
CID 107783749
methyl 3-(3-bromophenyl)sulfanyl-2-(propylamino)propanoate
CID 55120204
methyl 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoate
CID 63465494
methyl 2-(propylamino)pentanoate
CID 60795873
methyl (2S)-2-(propylamino)pentanoate
CID 141145827
1-(1H-imidazol-2-ylsulfanyl)-3-(2-methoxyethoxy)propan-2-ol
CID 107780891
1-(1H-imidazol-2-ylsulfanyl)-3-methoxy-N-methylpropan-2-amine
CID 107784074
methyl 4-(1H-benzimidazol-2-ylsulfanyl)-2-(propylamino)butanoate
CID 63033775
2-amino-3-(1H-imidazol-2-ylsulfanyl)propan-1-ol
CID 107784621

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1H-imidazol-2-ylsulfanyl)-2-(propylamino)propanoate?
The IUPAC name of methyl 3-(1H-imidazol-2-ylsulfanyl)-2-(propylamino)propanoate (CID 107781960) is methyl 3-(1H-imidazol-2-ylsulfanyl)-2-(propylamino)propanoate.
What is the SMILES notation for methyl 3-(1H-imidazol-2-ylsulfanyl)-2-(propylamino)propanoate?
The canonical SMILES for methyl 3-(1H-imidazol-2-ylsulfanyl)-2-(propylamino)propanoate is CCCNC(CSc1ncc[nH]1)C(=O)OC.
What is the InChIKey of methyl 3-(1H-imidazol-2-ylsulfanyl)-2-(propylamino)propanoate?
The InChIKey is WWSHJSBKUNNLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2S/c1-3-4-11-8(9(14)15-2)7-16-10-12-5-6-13-10/h5-6,8,11H,3-4,7H2,1-2H3,(H,12,13).
What are the key properties of methyl 3-(1H-imidazol-2-ylsulfanyl)-2-(propylamino)propanoate?
methyl 3-(1H-imidazol-2-ylsulfanyl)-2-(propylamino)propanoate has a molecular weight of 243.33 g/mol, XLogP of 1.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1H-imidazol-2-ylsulfanyl)-2-(propylamino)propanoate is sourced from PubChem (CID 107781960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).