3-(4-acetylsulfanyl-1H-imidazol-5-yl)-2-(pentanoylamino)propanoic acid

C13H19N3O4S — CID 118540857

IUPAC3-(4-acetylsulfanyl-1H-imidazol-5-yl)-2-(pentanoylamino)propanoic acid
SMILESCCCCC(=O)NC(Cc1[nH]cnc1SC(C)=O)C(=O)O
InChIInChI=1S/C13H19N3O4S/c1-3-4-5-11(18)16-10(13(19)20)6-9-12(15-7-14-9)21-8(2)17/h7,10H,3-6H2,1-2H3,(H,14,15)(H,16,18)(H,19,20)
InChIKeyMMPWOQITEWWWPS-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.35
Rot. Bonds8

About 3-(4-acetylsulfanyl-1H-imidazol-5-yl)-2-(pentanoylamino)propanoic acid

3-(4-acetylsulfanyl-1H-imidazol-5-yl)-2-(pentanoylamino)propanoic acid (PubChem CID 118540857) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-(4-acetylsulfanyl-1H-imidazol-5-yl)-2-(pentanoylamino)propanoic acid.

Molecular Properties

Compound Name3-(4-acetylsulfanyl-1H-imidazol-5-yl)-2-(pentanoylamino)propanoic acid
PubChem CID118540857
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name3-(4-acetylsulfanyl-1H-imidazol-5-yl)-2-(pentanoylamino)propanoic acid
SMILESCCCCC(=O)NC(Cc1[nH]cnc1SC(C)=O)C(=O)O
InChIInChI=1S/C13H19N3O4S/c1-3-4-5-11(18)16-10(13(19)20)6-9-12(15-7-14-9)21-8(2)17/h7,10H,3-6H2,1-2H3,(H,14,15)(H,16,18)(H,19,20)
InChIKeyMMPWOQITEWWWPS-UHFFFAOYSA-N
XLogP1.35
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-3-(4-acetylsulfanyl-1H-imidazol-5-yl)propanoic acid
CID 123268330
(2S)-2-(pentanoylamino)-3-(4-sulfanyl-1H-imidazol-5-yl)propanoic acid
CID 130186762
(2S)-3-(1H-imidazol-5-yl)-2-(pentadecanoylamino)propanoic acid
CID 130237897
(2S)-3-(1H-imidazol-5-yl)-2-(pentacosanoylamino)propanoic acid
CID 171116857
sodium;hydride;(2S)-3-(1H-imidazol-5-yl)-2-(tetradecanoylamino)propanoic acid
CID 174767613
(2R)-3-(1H-imidazol-5-yl)-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid
CID 135239989
(2S)-2-[[(Z)-icos-11-enoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 171116846
3-(1H-imidazol-5-yl)-2-[[(E)-tetracos-15-enoyl]amino]propanoic acid
CID 156963109
3-phenyl-2-(undecanoylamino)propanoic acid
CID 71318408
(2R)-2-(dodecanoylamino)-3-phenylpropanoic acid
CID 10936951
(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid
CID 171116992
2-(dodecanoylamino)-3-phenylpropanoic acid
CID 14509918

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylsulfanyl-1H-imidazol-5-yl)-2-(pentanoylamino)propanoic acid?
The IUPAC name of 3-(4-acetylsulfanyl-1H-imidazol-5-yl)-2-(pentanoylamino)propanoic acid (CID 118540857) is 3-(4-acetylsulfanyl-1H-imidazol-5-yl)-2-(pentanoylamino)propanoic acid.
What is the SMILES notation for 3-(4-acetylsulfanyl-1H-imidazol-5-yl)-2-(pentanoylamino)propanoic acid?
The canonical SMILES for 3-(4-acetylsulfanyl-1H-imidazol-5-yl)-2-(pentanoylamino)propanoic acid is CCCCC(=O)NC(Cc1[nH]cnc1SC(C)=O)C(=O)O.
What is the InChIKey of 3-(4-acetylsulfanyl-1H-imidazol-5-yl)-2-(pentanoylamino)propanoic acid?
The InChIKey is MMPWOQITEWWWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-3-4-5-11(18)16-10(13(19)20)6-9-12(15-7-14-9)21-8(2)17/h7,10H,3-6H2,1-2H3,(H,14,15)(H,16,18)(H,19,20).
What are the key properties of 3-(4-acetylsulfanyl-1H-imidazol-5-yl)-2-(pentanoylamino)propanoic acid?
3-(4-acetylsulfanyl-1H-imidazol-5-yl)-2-(pentanoylamino)propanoic acid has a molecular weight of 313.38 g/mol, XLogP of 1.35, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylsulfanyl-1H-imidazol-5-yl)-2-(pentanoylamino)propanoic acid is sourced from PubChem (CID 118540857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).