(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

C20H21N3O5S — CID 9491906

IUPAC(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C20H21N3O5S/c1-13(2)17(22-20(26)28-11-14-6-4-3-5-7-14)18(25)27-12-15-10-16(24)23-8-9-29-19(23)21-15/h3-10,13,17H,11-12H2,1-2H3,(H,22,26)/t17-/m0/s1
InChIKeyKMLQBLGLNZSMNX-KRWDZBQOSA-N
MW415.47 g/mol
LogP2.75
Rot. Bonds7

About (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 9491906) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID9491906
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C20H21N3O5S/c1-13(2)17(22-20(26)28-11-14-6-4-3-5-7-14)18(25)27-12-15-10-16(24)23-8-9-29-19(23)21-15/h3-10,13,17H,11-12H2,1-2H3,(H,22,26)/t17-/m0/s1
InChIKeyKMLQBLGLNZSMNX-KRWDZBQOSA-N
XLogP2.75
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

benzyl N-[(2S)-3-methyl-1-oxo-1-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]butan-2-yl]carbamate
CID 55935031
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 51580748
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate
CID 51582183
pyridin-4-ylmethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 90470317
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(2-phenylacetyl)amino]propanoate
CID 46696161
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-methylsulfanylbenzoate
CID 2641473
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(methoxymethyl)benzoate
CID 7587802
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 51479678
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-ethylbenzoate
CID 2659498
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethylsulfanylbenzoate
CID 8658536
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2R)-2-[(4-methylphenyl)sulfonylamino]propanoate
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Frequently Asked Questions

What is the IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (CID 9491906) is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1cc(=O)n2ccsc2n1.
What is the InChIKey of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is KMLQBLGLNZSMNX-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-13(2)17(22-20(26)28-11-14-6-4-3-5-7-14)18(25)27-12-15-10-16(24)23-8-9-29-19(23)21-15/h3-10,13,17H,11-12H2,1-2H3,(H,22,26)/t17-/m0/s1.
What are the key properties of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 415.47 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 9491906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).