ethyl (3S)-3-pyridin-3-yl-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoate

C16H19N3O3S — CID 146150565

IUPACethyl (3S)-3-pyridin-3-yl-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoate
SMILESCCOC(=O)C[C@H](NC(=O)CCc1cscn1)c1cccnc1
InChIInChI=1S/C16H19N3O3S/c1-2-22-16(21)8-14(12-4-3-7-17-9-12)19-15(20)6-5-13-10-23-11-18-13/h3-4,7,9-11,14H,2,5-6,8H2,1H3,(H,19,20)/t14-/m0/s1
InChIKeyUVODGLTURGUXNS-AWEZNQCLSA-N
MW333.41 g/mol
LogP2.28
Rot. Bonds8

About ethyl (3S)-3-pyridin-3-yl-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoate

ethyl (3S)-3-pyridin-3-yl-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoate (PubChem CID 146150565) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is ethyl (3S)-3-pyridin-3-yl-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-pyridin-3-yl-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoate
PubChem CID146150565
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Nameethyl (3S)-3-pyridin-3-yl-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoate
SMILESCCOC(=O)C[C@H](NC(=O)CCc1cscn1)c1cccnc1
InChIInChI=1S/C16H19N3O3S/c1-2-22-16(21)8-14(12-4-3-7-17-9-12)19-15(20)6-5-13-10-23-11-18-13/h3-4,7,9-11,14H,2,5-6,8H2,1H3,(H,19,20)/t14-/m0/s1
InChIKeyUVODGLTURGUXNS-AWEZNQCLSA-N
XLogP2.28
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[(2-aminoacetyl)amino]-3-pyridin-3-ylpropanoate;dihydrochloride
CID 70248930
3-(3,4-dimethoxyphenyl)-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid
CID 119166971
ethyl 3-(propylamino)-3-pyridin-3-ylpropanoate
CID 65235826
ethyl (3S)-3-amino-3-pyridin-3-ylpropanoate;dihydrochloride
CID 44891224
ethyl 3-pyridin-3-ylbutanoate
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ethyl (3S,5R)-5-(hydroxyamino)-3,5-dipyridin-3-ylpentanoate
CID 124640185
ethyl 3-pyridin-3-ylpentanoate
CID 171747994
3-(1,2-oxazol-5-yl)-N-[(1S)-1-pyridin-3-ylpropyl]propanamide
CID 125441013
ethyl 3-[[2-[[3-(phenylcarbamoylamino)benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate
CID 22608684
ethyl 3-[[3-(6-amino-2,3-dihydroindol-1-yl)-3-oxopropanoyl]amino]-3-pyridin-3-ylpropanoate
CID 10927381
ethyl 3-(4-methylphenyl)-3-(3-phenylpropanoylamino)propanoate
CID 5010923
N-[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]-3-(1,3-thiazol-4-yl)propanamide
CID 95906052

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-pyridin-3-yl-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoate?
The IUPAC name of ethyl (3S)-3-pyridin-3-yl-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoate (CID 146150565) is ethyl (3S)-3-pyridin-3-yl-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoate.
What is the SMILES notation for ethyl (3S)-3-pyridin-3-yl-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoate?
The canonical SMILES for ethyl (3S)-3-pyridin-3-yl-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoate is CCOC(=O)C[C@H](NC(=O)CCc1cscn1)c1cccnc1.
What is the InChIKey of ethyl (3S)-3-pyridin-3-yl-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoate?
The InChIKey is UVODGLTURGUXNS-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-2-22-16(21)8-14(12-4-3-7-17-9-12)19-15(20)6-5-13-10-23-11-18-13/h3-4,7,9-11,14H,2,5-6,8H2,1H3,(H,19,20)/t14-/m0/s1.
What are the key properties of ethyl (3S)-3-pyridin-3-yl-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoate?
ethyl (3S)-3-pyridin-3-yl-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoate has a molecular weight of 333.41 g/mol, XLogP of 2.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-pyridin-3-yl-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoate is sourced from PubChem (CID 146150565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).