3-[[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl-ethylamino]-2-methylpropanoic acid

C14H23N3O3S — CID 62853684

IUPAC3-[[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(Cc1csc(N(CC)C(C)=O)n1)CC(C)C(=O)O
InChIInChI=1S/C14H23N3O3S/c1-5-16(7-10(3)13(19)20)8-12-9-21-14(15-12)17(6-2)11(4)18/h9-10H,5-8H2,1-4H3,(H,19,20)
InChIKeyGTJWORLROKKKLR-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.06
Rot. Bonds8

About 3-[[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl-ethylamino]-2-methylpropanoic acid

3-[[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl-ethylamino]-2-methylpropanoic acid (PubChem CID 62853684) 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-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl-ethylamino]-2-methylpropanoic acid
PubChem CID62853684
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name3-[[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(Cc1csc(N(CC)C(C)=O)n1)CC(C)C(=O)O
InChIInChI=1S/C14H23N3O3S/c1-5-16(7-10(3)13(19)20)8-12-9-21-14(15-12)17(6-2)11(4)18/h9-10H,5-8H2,1-4H3,(H,19,20)
InChIKeyGTJWORLROKKKLR-UHFFFAOYSA-N
XLogP2.06
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 ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-N-[4-[[2-hydroxypropyl(methyl)amino]methyl]-1,3-thiazol-2-yl]acetamide
CID 62333948
3-[[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl-propan-2-ylamino]propanoic acid
CID 60833300
N-ethyl-N-[4-[[2-hydroxyethyl(prop-2-enyl)amino]methyl]-1,3-thiazol-2-yl]acetamide
CID 115631792
3-[[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]-2-aminopropanoic acid
CID 43386119
N-ethyl-N-[4-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]-1,3-thiazol-2-yl]acetamide
CID 62015492
3-[ethyl-[(2-methylpyrimidin-4-yl)methyl]amino]-2-methylpropanoic acid
CID 115529580
N-[4-[(2,3-dimethylbutylamino)methyl]-1,3-thiazol-2-yl]-N-ethylacetamide
CID 64569654
N-[4-[[bis[[(2S)-oxolan-2-yl]methyl]amino]methyl]-1,3-thiazol-2-yl]-N-ethylacetamide
CID 51964063
N-ethyl-N-[4-[(1-methoxypropan-2-ylamino)methyl]-1,3-thiazol-2-yl]acetamide
CID 43226283
N-ethyl-N-[4-[[(2-hydroxycyclohexyl)-methylamino]methyl]-1,3-thiazol-2-yl]acetamide
CID 102636268
N-ethyl-N-[4-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]-1,3-thiazol-2-yl]acetamide
CID 115699387
N-[4-[[azetidin-3-yl(propyl)amino]methyl]-1,3-thiazol-2-yl]-N-ethylacetamide
CID 66214288

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl-ethylamino]-2-methylpropanoic acid (CID 62853684) is 3-[[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl-ethylamino]-2-methylpropanoic acid is CCN(Cc1csc(N(CC)C(C)=O)n1)CC(C)C(=O)O.
What is the InChIKey of 3-[[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl-ethylamino]-2-methylpropanoic acid?
The InChIKey is GTJWORLROKKKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-5-16(7-10(3)13(19)20)8-12-9-21-14(15-12)17(6-2)11(4)18/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-ethylamino]-2-methylpropanoic acid?
3-[[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl-ethylamino]-2-methylpropanoic acid has a molecular weight of 313.42 g/mol, XLogP of 2.06, 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-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62853684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).