(2R)-3-(1H-imidazol-5-yl)-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid

C12H20N4O3S — CID 104895216

IUPAC(2R)-3-(1H-imidazol-5-yl)-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid
SMILESCSCC(C)CNC(=O)N[C@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C12H20N4O3S/c1-8(6-20-2)4-14-12(19)16-10(11(17)18)3-9-5-13-7-15-9/h5,7-8,10H,3-4,6H2,1-2H3,(H,13,15)(H,17,18)(H2,14,16,19)/t8?,10-/m1/s1
InChIKeyUGWUTJCXIXKFTA-LHIURRSHSA-N
MW300.38 g/mol
LogP0.70
Rot. Bonds8

About (2R)-3-(1H-imidazol-5-yl)-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid

(2R)-3-(1H-imidazol-5-yl)-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid (PubChem CID 104895216) has the molecular formula C12H20N4O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is (2R)-3-(1H-imidazol-5-yl)-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(1H-imidazol-5-yl)-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid
PubChem CID104895216
Molecular FormulaC12H20N4O3S
Molecular Weight300.38 g/mol
Exact Mass300.13
IUPAC Name(2R)-3-(1H-imidazol-5-yl)-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid
SMILESCSCC(C)CNC(=O)N[C@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C12H20N4O3S/c1-8(6-20-2)4-14-12(19)16-10(11(17)18)3-9-5-13-7-15-9/h5,7-8,10H,3-4,6H2,1-2H3,(H,13,15)(H,17,18)(H2,14,16,19)/t8?,10-/m1/s1
InChIKeyUGWUTJCXIXKFTA-LHIURRSHSA-N
XLogP0.70
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.70
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
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3-(1H-imidazol-5-yl)-2-(2-methylsulfinylpropylcarbamoylamino)propanoic acid
CID 104865618
(2S)-3-(1H-imidazol-5-yl)-2-(3-methylsulfanylpropylcarbamoylamino)propanoic acid
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(2R)-2-(benzylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1H-imidazol-5-yl)-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid?
The IUPAC name of (2R)-3-(1H-imidazol-5-yl)-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid (CID 104895216) is (2R)-3-(1H-imidazol-5-yl)-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid.
What is the SMILES notation for (2R)-3-(1H-imidazol-5-yl)-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid?
The canonical SMILES for (2R)-3-(1H-imidazol-5-yl)-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid is CSCC(C)CNC(=O)N[C@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2R)-3-(1H-imidazol-5-yl)-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid?
The InChIKey is UGWUTJCXIXKFTA-LHIURRSHSA-N. The full InChI is InChI=1S/C12H20N4O3S/c1-8(6-20-2)4-14-12(19)16-10(11(17)18)3-9-5-13-7-15-9/h5,7-8,10H,3-4,6H2,1-2H3,(H,13,15)(H,17,18)(H2,14,16,19)/t8?,10-/m1/s1.
What are the key properties of (2R)-3-(1H-imidazol-5-yl)-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid?
(2R)-3-(1H-imidazol-5-yl)-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid has a molecular weight of 300.38 g/mol, XLogP of 0.70, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1H-imidazol-5-yl)-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 104895216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).