ethyl 2-amino-4-[5-[(2-methoxy-2-oxoethyl)carbamoyl]-1,3-thiazol-2-yl]butanoate

C13H19N3O5S — CID 10404305

IUPACethyl 2-amino-4-[5-[(2-methoxy-2-oxoethyl)carbamoyl]-1,3-thiazol-2-yl]butanoate
SMILESCCOC(=O)C(N)CCc1ncc(C(=O)NCC(=O)OC)s1
InChIInChI=1S/C13H19N3O5S/c1-3-21-13(19)8(14)4-5-10-15-6-9(22-10)12(18)16-7-11(17)20-2/h6,8H,3-5,7,14H2,1-2H3,(H,16,18)
InChIKeyDDUPWJDNTBHHTR-UHFFFAOYSA-N
MW329.38 g/mol
LogP-0.13
Rot. Bonds8

About ethyl 2-amino-4-[5-[(2-methoxy-2-oxoethyl)carbamoyl]-1,3-thiazol-2-yl]butanoate

ethyl 2-amino-4-[5-[(2-methoxy-2-oxoethyl)carbamoyl]-1,3-thiazol-2-yl]butanoate (PubChem CID 10404305) has the molecular formula C13H19N3O5S and a molecular weight of 329.38 g/mol. Its IUPAC name is ethyl 2-amino-4-[5-[(2-methoxy-2-oxoethyl)carbamoyl]-1,3-thiazol-2-yl]butanoate.

Molecular Properties

Compound Nameethyl 2-amino-4-[5-[(2-methoxy-2-oxoethyl)carbamoyl]-1,3-thiazol-2-yl]butanoate
PubChem CID10404305
Molecular FormulaC13H19N3O5S
Molecular Weight329.38 g/mol
Exact Mass329.10
IUPAC Nameethyl 2-amino-4-[5-[(2-methoxy-2-oxoethyl)carbamoyl]-1,3-thiazol-2-yl]butanoate
SMILESCCOC(=O)C(N)CCc1ncc(C(=O)NCC(=O)OC)s1
InChIInChI=1S/C13H19N3O5S/c1-3-21-13(19)8(14)4-5-10-15-6-9(22-10)12(18)16-7-11(17)20-2/h6,8H,3-5,7,14H2,1-2H3,(H,16,18)
InChIKeyDDUPWJDNTBHHTR-UHFFFAOYSA-N
XLogP-0.13
TPSA120.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-[5-[(2-methoxy-2-oxoethyl)carbamoyl]-1,3-thiazol-2-yl]butanoate?
The IUPAC name of ethyl 2-amino-4-[5-[(2-methoxy-2-oxoethyl)carbamoyl]-1,3-thiazol-2-yl]butanoate (CID 10404305) is ethyl 2-amino-4-[5-[(2-methoxy-2-oxoethyl)carbamoyl]-1,3-thiazol-2-yl]butanoate.
What is the SMILES notation for ethyl 2-amino-4-[5-[(2-methoxy-2-oxoethyl)carbamoyl]-1,3-thiazol-2-yl]butanoate?
The canonical SMILES for ethyl 2-amino-4-[5-[(2-methoxy-2-oxoethyl)carbamoyl]-1,3-thiazol-2-yl]butanoate is CCOC(=O)C(N)CCc1ncc(C(=O)NCC(=O)OC)s1.
What is the InChIKey of ethyl 2-amino-4-[5-[(2-methoxy-2-oxoethyl)carbamoyl]-1,3-thiazol-2-yl]butanoate?
The InChIKey is DDUPWJDNTBHHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5S/c1-3-21-13(19)8(14)4-5-10-15-6-9(22-10)12(18)16-7-11(17)20-2/h6,8H,3-5,7,14H2,1-2H3,(H,16,18).
What are the key properties of ethyl 2-amino-4-[5-[(2-methoxy-2-oxoethyl)carbamoyl]-1,3-thiazol-2-yl]butanoate?
ethyl 2-amino-4-[5-[(2-methoxy-2-oxoethyl)carbamoyl]-1,3-thiazol-2-yl]butanoate has a molecular weight of 329.38 g/mol, XLogP of -0.13, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-[5-[(2-methoxy-2-oxoethyl)carbamoyl]-1,3-thiazol-2-yl]butanoate is sourced from PubChem (CID 10404305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).