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

C11H13N5O3S — CID 104894957

IUPAC(2R)-3-(1H-imidazol-5-yl)-2-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]propanoic acid
SMILESCc1cnc(NC(=O)N[C@H](Cc2cnc[nH]2)C(=O)O)s1
InChIInChI=1S/C11H13N5O3S/c1-6-3-13-11(20-6)16-10(19)15-8(9(17)18)2-7-4-12-5-14-7/h3-5,8H,2H2,1H3,(H,12,14)(H,17,18)(H2,13,15,16,19)/t8-/m1/s1
InChIKeyXMTYUHPNKHLMGT-MRVPVSSYSA-N
MW295.32 g/mol
LogP0.99
Rot. Bonds5

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

(2R)-3-(1H-imidazol-5-yl)-2-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]propanoic acid (PubChem CID 104894957) has the molecular formula C11H13N5O3S and a molecular weight of 295.32 g/mol. Its IUPAC name is (2R)-3-(1H-imidazol-5-yl)-2-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(1H-imidazol-5-yl)-2-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]propanoic acid
PubChem CID104894957
Molecular FormulaC11H13N5O3S
Molecular Weight295.32 g/mol
Exact Mass295.07
IUPAC Name(2R)-3-(1H-imidazol-5-yl)-2-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]propanoic acid
SMILESCc1cnc(NC(=O)N[C@H](Cc2cnc[nH]2)C(=O)O)s1
InChIInChI=1S/C11H13N5O3S/c1-6-3-13-11(20-6)16-10(19)15-8(9(17)18)2-7-4-12-5-14-7/h3-5,8H,2H2,1H3,(H,12,14)(H,17,18)(H2,13,15,16,19)/t8-/m1/s1
InChIKeyXMTYUHPNKHLMGT-MRVPVSSYSA-N
XLogP0.99
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1H-imidazol-5-yl)-2-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]propanoic acid?
The IUPAC name of (2R)-3-(1H-imidazol-5-yl)-2-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]propanoic acid (CID 104894957) is (2R)-3-(1H-imidazol-5-yl)-2-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]propanoic acid.
What is the SMILES notation for (2R)-3-(1H-imidazol-5-yl)-2-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]propanoic acid?
The canonical SMILES for (2R)-3-(1H-imidazol-5-yl)-2-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]propanoic acid is Cc1cnc(NC(=O)N[C@H](Cc2cnc[nH]2)C(=O)O)s1.
What is the InChIKey of (2R)-3-(1H-imidazol-5-yl)-2-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]propanoic acid?
The InChIKey is XMTYUHPNKHLMGT-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H13N5O3S/c1-6-3-13-11(20-6)16-10(19)15-8(9(17)18)2-7-4-12-5-14-7/h3-5,8H,2H2,1H3,(H,12,14)(H,17,18)(H2,13,15,16,19)/t8-/m1/s1.
What are the key properties of (2R)-3-(1H-imidazol-5-yl)-2-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]propanoic acid?
(2R)-3-(1H-imidazol-5-yl)-2-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]propanoic acid has a molecular weight of 295.32 g/mol, XLogP of 0.99, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1H-imidazol-5-yl)-2-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]propanoic acid is sourced from PubChem (CID 104894957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).