(2S)-3-(1H-imidazol-5-yl)-2-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid

C12H18N4O3S — CID 106430735

IUPAC(2S)-3-(1H-imidazol-5-yl)-2-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid
SMILESC=CCSCCNC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C12H18N4O3S/c1-2-4-20-5-3-14-12(19)16-10(11(17)18)6-9-7-13-8-15-9/h2,7-8,10H,1,3-6H2,(H,13,15)(H,17,18)(H2,14,16,19)/t10-/m0/s1
InChIKeyWBCDJIWGWMMIKO-JTQLQIEISA-N
MW298.37 g/mol
LogP0.62
Rot. Bonds9

About (2S)-3-(1H-imidazol-5-yl)-2-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid

(2S)-3-(1H-imidazol-5-yl)-2-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid (PubChem CID 106430735) has the molecular formula C12H18N4O3S and a molecular weight of 298.37 g/mol. Its IUPAC name is (2S)-3-(1H-imidazol-5-yl)-2-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-imidazol-5-yl)-2-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid
PubChem CID106430735
Molecular FormulaC12H18N4O3S
Molecular Weight298.37 g/mol
Exact Mass298.11
IUPAC Name(2S)-3-(1H-imidazol-5-yl)-2-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid
SMILESC=CCSCCNC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C12H18N4O3S/c1-2-4-20-5-3-14-12(19)16-10(11(17)18)6-9-7-13-8-15-9/h2,7-8,10H,1,3-6H2,(H,13,15)(H,17,18)(H2,14,16,19)/t10-/m0/s1
InChIKeyWBCDJIWGWMMIKO-JTQLQIEISA-N
XLogP0.62
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 50.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-3-(1H-imidazol-5-yl)-2-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-3-(1H-imidazol-5-yl)-2-(2-methylsulfanylethylcarbamoylamino)propanoic acid
CID 63959935
3-(1H-imidazol-5-yl)-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]propanoic acid
CID 106431450
3-(1H-imidazol-5-yl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoic acid
CID 65231297
(2S)-3-(1H-imidazol-5-yl)-2-(3-methylsulfanylpropylcarbamoylamino)propanoic acid
CID 63958986
(2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 83113392
(2S)-2-(ethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 61188865
3-(1H-imidazol-5-yl)-2-(3-oxobutylcarbamoylamino)propanoic acid
CID 118534669
(2R)-3-(1H-imidazol-5-yl)-2-(3-methylbut-2-enylcarbamoylamino)propanoic acid
CID 106191581
(2S)-3-(1H-imidazol-5-yl)-2-(3-methylbut-2-enylcarbamoylamino)propanoic acid
CID 106191443
(2R)-3-(1H-imidazol-5-yl)-2-(pent-4-ynylcarbamoylamino)propanoic acid
CID 114160258
(2R)-3-(1H-imidazol-5-yl)-2-[2-(methanesulfonamido)ethylcarbamoylamino]propanoic acid
CID 104895018
3-(1H-imidazol-5-yl)-2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]propanoic acid
CID 107864272

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid?
The IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid (CID 106430735) is (2S)-3-(1H-imidazol-5-yl)-2-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(1H-imidazol-5-yl)-2-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid?
The canonical SMILES for (2S)-3-(1H-imidazol-5-yl)-2-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid is C=CCSCCNC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2S)-3-(1H-imidazol-5-yl)-2-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid?
The InChIKey is WBCDJIWGWMMIKO-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18N4O3S/c1-2-4-20-5-3-14-12(19)16-10(11(17)18)6-9-7-13-8-15-9/h2,7-8,10H,1,3-6H2,(H,13,15)(H,17,18)(H2,14,16,19)/t10-/m0/s1.
What are the key properties of (2S)-3-(1H-imidazol-5-yl)-2-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid?
(2S)-3-(1H-imidazol-5-yl)-2-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid has a molecular weight of 298.37 g/mol, XLogP of 0.62, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-imidazol-5-yl)-2-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid is sourced from PubChem (CID 106430735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).