ethyl (2R,3R)-2-methyl-3-[(5-phenyl-1,3-thiazol-2-yl)carbamoylamino]butanoate

C17H21N3O3S — CID 99783909

IUPACethyl (2R,3R)-2-methyl-3-[(5-phenyl-1,3-thiazol-2-yl)carbamoylamino]butanoate
SMILESCCOC(=O)[C@H](C)[C@@H](C)NC(=O)Nc1ncc(-c2ccccc2)s1
InChIInChI=1S/C17H21N3O3S/c1-4-23-15(21)11(2)12(3)19-16(22)20-17-18-10-14(24-17)13-8-6-5-7-9-13/h5-12H,4H2,1-3H3,(H2,18,19,20,22)/t11-,12-/m1/s1
InChIKeyPQKILNDSSCIVHA-VXGBXAGGSA-N
MW347.44 g/mol
LogP3.52
Rot. Bonds6

About ethyl (2R,3R)-2-methyl-3-[(5-phenyl-1,3-thiazol-2-yl)carbamoylamino]butanoate

ethyl (2R,3R)-2-methyl-3-[(5-phenyl-1,3-thiazol-2-yl)carbamoylamino]butanoate (PubChem CID 99783909) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is ethyl (2R,3R)-2-methyl-3-[(5-phenyl-1,3-thiazol-2-yl)carbamoylamino]butanoate.

Molecular Properties

Compound Nameethyl (2R,3R)-2-methyl-3-[(5-phenyl-1,3-thiazol-2-yl)carbamoylamino]butanoate
PubChem CID99783909
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Nameethyl (2R,3R)-2-methyl-3-[(5-phenyl-1,3-thiazol-2-yl)carbamoylamino]butanoate
SMILESCCOC(=O)[C@H](C)[C@@H](C)NC(=O)Nc1ncc(-c2ccccc2)s1
InChIInChI=1S/C17H21N3O3S/c1-4-23-15(21)11(2)12(3)19-16(22)20-17-18-10-14(24-17)13-8-6-5-7-9-13/h5-12H,4H2,1-3H3,(H2,18,19,20,22)/t11-,12-/m1/s1
InChIKeyPQKILNDSSCIVHA-VXGBXAGGSA-N
XLogP3.52
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-2-methyl-3-[(5-phenyl-1,3-thiazol-2-yl)carbamoylamino]butanoate?
The IUPAC name of ethyl (2R,3R)-2-methyl-3-[(5-phenyl-1,3-thiazol-2-yl)carbamoylamino]butanoate (CID 99783909) is ethyl (2R,3R)-2-methyl-3-[(5-phenyl-1,3-thiazol-2-yl)carbamoylamino]butanoate.
What is the SMILES notation for ethyl (2R,3R)-2-methyl-3-[(5-phenyl-1,3-thiazol-2-yl)carbamoylamino]butanoate?
The canonical SMILES for ethyl (2R,3R)-2-methyl-3-[(5-phenyl-1,3-thiazol-2-yl)carbamoylamino]butanoate is CCOC(=O)[C@H](C)[C@@H](C)NC(=O)Nc1ncc(-c2ccccc2)s1.
What is the InChIKey of ethyl (2R,3R)-2-methyl-3-[(5-phenyl-1,3-thiazol-2-yl)carbamoylamino]butanoate?
The InChIKey is PQKILNDSSCIVHA-VXGBXAGGSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-4-23-15(21)11(2)12(3)19-16(22)20-17-18-10-14(24-17)13-8-6-5-7-9-13/h5-12H,4H2,1-3H3,(H2,18,19,20,22)/t11-,12-/m1/s1.
What are the key properties of ethyl (2R,3R)-2-methyl-3-[(5-phenyl-1,3-thiazol-2-yl)carbamoylamino]butanoate?
ethyl (2R,3R)-2-methyl-3-[(5-phenyl-1,3-thiazol-2-yl)carbamoylamino]butanoate has a molecular weight of 347.44 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-2-methyl-3-[(5-phenyl-1,3-thiazol-2-yl)carbamoylamino]butanoate is sourced from PubChem (CID 99783909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).