3-[[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl-propan-2-ylamino]propanoic acid

C14H23N3O3S — CID 60833300

IUPAC3-[[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl-propan-2-ylamino]propanoic acid
SMILESCCN(C(C)=O)c1nc(CN(CCC(=O)O)C(C)C)cs1
InChIInChI=1S/C14H23N3O3S/c1-5-17(11(4)18)14-15-12(9-21-14)8-16(10(2)3)7-6-13(19)20/h9-10H,5-8H2,1-4H3,(H,19,20)
InChIKeyONTRWIIOAZVQPN-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.20
Rot. Bonds8

About 3-[[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl-propan-2-ylamino]propanoic acid

3-[[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl-propan-2-ylamino]propanoic acid (PubChem CID 60833300) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is 3-[[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl-propan-2-ylamino]propanoic acid
PubChem CID60833300
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name3-[[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl-propan-2-ylamino]propanoic acid
SMILESCCN(C(C)=O)c1nc(CN(CCC(=O)O)C(C)C)cs1
InChIInChI=1S/C14H23N3O3S/c1-5-17(11(4)18)14-15-12(9-21-14)8-16(10(2)3)7-6-13(19)20/h9-10H,5-8H2,1-4H3,(H,19,20)
InChIKeyONTRWIIOAZVQPN-UHFFFAOYSA-N
XLogP2.20
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl-propan-2-ylamino]propanoic acid (CID 60833300) is 3-[[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl-propan-2-ylamino]propanoic acid is CCN(C(C)=O)c1nc(CN(CCC(=O)O)C(C)C)cs1.
What is the InChIKey of 3-[[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl-propan-2-ylamino]propanoic acid?
The InChIKey is ONTRWIIOAZVQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-5-17(11(4)18)14-15-12(9-21-14)8-16(10(2)3)7-6-13(19)20/h9-10H,5-8H2,1-4H3,(H,19,20).
What are the key properties of 3-[[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl-propan-2-ylamino]propanoic acid?
3-[[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl-propan-2-ylamino]propanoic acid has a molecular weight of 313.42 g/mol, XLogP of 2.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 60833300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).