2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanethioic S-acid

C11H16N4O3S — CID 154500838

IUPAC2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanethioic S-acid
SMILESCC(=O)NCCC(=O)NC(Cc1cnc[nH]1)C(=O)S
InChIInChI=1S/C11H16N4O3S/c1-7(16)13-3-2-10(17)15-9(11(18)19)4-8-5-12-6-14-8/h5-6,9H,2-4H2,1H3,(H,12,14)(H,13,16)(H,15,17)(H,18,19)
InChIKeyCQNZIDFJORPSOE-UHFFFAOYSA-N
MW284.34 g/mol
LogP-0.58
Rot. Bonds7

About 2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanethioic S-acid

2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanethioic S-acid (PubChem CID 154500838) has the molecular formula C11H16N4O3S and a molecular weight of 284.34 g/mol. Its IUPAC name is 2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanethioic S-acid.

Molecular Properties

Compound Name2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanethioic S-acid
PubChem CID154500838
Molecular FormulaC11H16N4O3S
Molecular Weight284.34 g/mol
Exact Mass284.09
IUPAC Name2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanethioic S-acid
SMILESCC(=O)NCCC(=O)NC(Cc1cnc[nH]1)C(=O)S
InChIInChI=1S/C11H16N4O3S/c1-7(16)13-3-2-10(17)15-9(11(18)19)4-8-5-12-6-14-8/h5-6,9H,2-4H2,1H3,(H,12,14)(H,13,16)(H,15,17)(H,18,19)
InChIKeyCQNZIDFJORPSOE-UHFFFAOYSA-N
XLogP-0.58
TPSA103.95 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 5-0.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 10221026
(2R)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid
CID 163342512
N-[1-(1H-imidazol-5-yl)-3-oxobutan-2-yl]-3-(prop-1-en-2-ylamino)propanamide
CID 153381551
3-(1H-imidazol-5-yl)-2-[3-(1-sulfanylethylamino)propanoylamino]propanoic acid
CID 123248896
tert-butyl (2R)-3-(1H-imidazol-5-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
CID 101482073
(2R)-2-[3-(ethylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894538
3-(1H-imidazol-5-yl)-2-(3-oxobutylcarbamoylamino)propanoic acid
CID 118534669
(2S)-2-[(2-acetamidoacetyl)amino]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-3-(1H-imidazol-5-yl)propanamide
CID 101486858
N-[3-(1H-imidazol-5-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]tetradecanamide
CID 123905839
2-[[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid
CID 71403967
N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-methylpentanamide
CID 70890007
2-acetamido-3-(1H-imidazol-5-yl)propanoate
CID 23278346

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanethioic S-acid?
The IUPAC name of 2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanethioic S-acid (CID 154500838) is 2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanethioic S-acid.
What is the SMILES notation for 2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanethioic S-acid?
The canonical SMILES for 2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanethioic S-acid is CC(=O)NCCC(=O)NC(Cc1cnc[nH]1)C(=O)S.
What is the InChIKey of 2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanethioic S-acid?
The InChIKey is CQNZIDFJORPSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3S/c1-7(16)13-3-2-10(17)15-9(11(18)19)4-8-5-12-6-14-8/h5-6,9H,2-4H2,1H3,(H,12,14)(H,13,16)(H,15,17)(H,18,19).
What are the key properties of 2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanethioic S-acid?
2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanethioic S-acid has a molecular weight of 284.34 g/mol, XLogP of -0.58, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanethioic S-acid is sourced from PubChem (CID 154500838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).