3-(1H-imidazol-5-yl)-2-(2-methylsulfinylpropylcarbamoylamino)propanoic acid

C11H18N4O4S — CID 104865618

IUPAC3-(1H-imidazol-5-yl)-2-(2-methylsulfinylpropylcarbamoylamino)propanoic acid
SMILESCC(CNC(=O)NC(Cc1cnc[nH]1)C(=O)O)S(C)=O
InChIInChI=1S/C11H18N4O4S/c1-7(20(2)19)4-13-11(18)15-9(10(16)17)3-8-5-12-6-14-8/h5-7,9H,3-4H2,1-2H3,(H,12,14)(H,16,17)(H2,13,15,18)
InChIKeyDEBQPIOYHOUDBH-UHFFFAOYSA-N
MW302.36 g/mol
LogP-0.53
Rot. Bonds7

About 3-(1H-imidazol-5-yl)-2-(2-methylsulfinylpropylcarbamoylamino)propanoic acid

3-(1H-imidazol-5-yl)-2-(2-methylsulfinylpropylcarbamoylamino)propanoic acid (PubChem CID 104865618) has the molecular formula C11H18N4O4S and a molecular weight of 302.36 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)-2-(2-methylsulfinylpropylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)-2-(2-methylsulfinylpropylcarbamoylamino)propanoic acid
PubChem CID104865618
Molecular FormulaC11H18N4O4S
Molecular Weight302.36 g/mol
Exact Mass302.10
IUPAC Name3-(1H-imidazol-5-yl)-2-(2-methylsulfinylpropylcarbamoylamino)propanoic acid
SMILESCC(CNC(=O)NC(Cc1cnc[nH]1)C(=O)O)S(C)=O
InChIInChI=1S/C11H18N4O4S/c1-7(20(2)19)4-13-11(18)15-9(10(16)17)3-8-5-12-6-14-8/h5-7,9H,3-4H2,1-2H3,(H,12,14)(H,16,17)(H2,13,15,18)
InChIKeyDEBQPIOYHOUDBH-UHFFFAOYSA-N
XLogP-0.53
TPSA124.18 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 5-0.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(ethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 61188865
(2R)-3-(1H-imidazol-5-yl)-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid
CID 104895216
3-(1H-imidazol-5-yl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoic acid
CID 65231297
(2S)-3-(1H-imidazol-5-yl)-2-(2-methylsulfanylethylcarbamoylamino)propanoic acid
CID 63959935
(2S)-3-(1H-imidazol-5-yl)-2-(3-methylbut-2-enylcarbamoylamino)propanoic acid
CID 106191443
(2R)-3-(1H-imidazol-5-yl)-2-(3-methylbut-2-enylcarbamoylamino)propanoic acid
CID 106191581
3-(1H-imidazol-5-yl)-2-(3-oxobutylcarbamoylamino)propanoic acid
CID 118534669
(2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 83113392
(2S)-3-(1H-imidazol-5-yl)-2-(3-methylsulfanylpropylcarbamoylamino)propanoic acid
CID 63958986
(2S)-2-(3-ethylpentan-2-ylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 63844265
(2R)-2-(benzylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 11055328
(2R)-3-(1H-imidazol-5-yl)-2-[2-(methanesulfonamido)ethylcarbamoylamino]propanoic acid
CID 104895018

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)-2-(2-methylsulfinylpropylcarbamoylamino)propanoic acid?
The IUPAC name of 3-(1H-imidazol-5-yl)-2-(2-methylsulfinylpropylcarbamoylamino)propanoic acid (CID 104865618) is 3-(1H-imidazol-5-yl)-2-(2-methylsulfinylpropylcarbamoylamino)propanoic acid.
What is the SMILES notation for 3-(1H-imidazol-5-yl)-2-(2-methylsulfinylpropylcarbamoylamino)propanoic acid?
The canonical SMILES for 3-(1H-imidazol-5-yl)-2-(2-methylsulfinylpropylcarbamoylamino)propanoic acid is CC(CNC(=O)NC(Cc1cnc[nH]1)C(=O)O)S(C)=O.
What is the InChIKey of 3-(1H-imidazol-5-yl)-2-(2-methylsulfinylpropylcarbamoylamino)propanoic acid?
The InChIKey is DEBQPIOYHOUDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O4S/c1-7(20(2)19)4-13-11(18)15-9(10(16)17)3-8-5-12-6-14-8/h5-7,9H,3-4H2,1-2H3,(H,12,14)(H,16,17)(H2,13,15,18).
What are the key properties of 3-(1H-imidazol-5-yl)-2-(2-methylsulfinylpropylcarbamoylamino)propanoic acid?
3-(1H-imidazol-5-yl)-2-(2-methylsulfinylpropylcarbamoylamino)propanoic acid has a molecular weight of 302.36 g/mol, XLogP of -0.53, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-yl)-2-(2-methylsulfinylpropylcarbamoylamino)propanoic acid is sourced from PubChem (CID 104865618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).