[(2R)-1-amino-1-oxopropan-2-yl] 4-(1,3-dithian-2-yl)benzoate

C14H17NO3S2 — CID 8595549

IUPAC[(2R)-1-amino-1-oxopropan-2-yl] 4-(1,3-dithian-2-yl)benzoate
SMILESC[C@@H](OC(=O)c1ccc(C2SCCCS2)cc1)C(N)=O
InChIInChI=1S/C14H17NO3S2/c1-9(12(15)16)18-13(17)10-3-5-11(6-4-10)14-19-7-2-8-20-14/h3-6,9,14H,2,7-8H2,1H3,(H2,15,16)/t9-/m1/s1
InChIKeyWAHQRBWWWQZCFD-SECBINFHSA-N
MW311.43 g/mol
LogP2.59
Rot. Bonds4

About [(2R)-1-amino-1-oxopropan-2-yl] 4-(1,3-dithian-2-yl)benzoate

[(2R)-1-amino-1-oxopropan-2-yl] 4-(1,3-dithian-2-yl)benzoate (PubChem CID 8595549) has the molecular formula C14H17NO3S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is [(2R)-1-amino-1-oxopropan-2-yl] 4-(1,3-dithian-2-yl)benzoate.

Molecular Properties

Compound Name[(2R)-1-amino-1-oxopropan-2-yl] 4-(1,3-dithian-2-yl)benzoate
PubChem CID8595549
Molecular FormulaC14H17NO3S2
Molecular Weight311.43 g/mol
Exact Mass311.06
IUPAC Name[(2R)-1-amino-1-oxopropan-2-yl] 4-(1,3-dithian-2-yl)benzoate
SMILESC[C@@H](OC(=O)c1ccc(C2SCCCS2)cc1)C(N)=O
InChIInChI=1S/C14H17NO3S2/c1-9(12(15)16)18-13(17)10-3-5-11(6-4-10)14-19-7-2-8-20-14/h3-6,9,14H,2,7-8H2,1H3,(H2,15,16)/t9-/m1/s1
InChIKeyWAHQRBWWWQZCFD-SECBINFHSA-N
XLogP2.59
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

bis(1-amino-1-oxopropan-2-yl) benzene-1,4-dicarboxylate
CID 24671569
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CID 9002906
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CID 8950438
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
CID 8851040
[(2S)-1-amino-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204222
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
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[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
CID 11914639
[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
CID 11914640
[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
CID 8851201
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
CID 8851162
diethyl 2-[4-(1,3-dithian-2-yl)benzoyl]butanedioate
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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-amino-1-oxopropan-2-yl] 4-(1,3-dithian-2-yl)benzoate?
The IUPAC name of [(2R)-1-amino-1-oxopropan-2-yl] 4-(1,3-dithian-2-yl)benzoate (CID 8595549) is [(2R)-1-amino-1-oxopropan-2-yl] 4-(1,3-dithian-2-yl)benzoate.
What is the SMILES notation for [(2R)-1-amino-1-oxopropan-2-yl] 4-(1,3-dithian-2-yl)benzoate?
The canonical SMILES for [(2R)-1-amino-1-oxopropan-2-yl] 4-(1,3-dithian-2-yl)benzoate is C[C@@H](OC(=O)c1ccc(C2SCCCS2)cc1)C(N)=O.
What is the InChIKey of [(2R)-1-amino-1-oxopropan-2-yl] 4-(1,3-dithian-2-yl)benzoate?
The InChIKey is WAHQRBWWWQZCFD-SECBINFHSA-N. The full InChI is InChI=1S/C14H17NO3S2/c1-9(12(15)16)18-13(17)10-3-5-11(6-4-10)14-19-7-2-8-20-14/h3-6,9,14H,2,7-8H2,1H3,(H2,15,16)/t9-/m1/s1.
What are the key properties of [(2R)-1-amino-1-oxopropan-2-yl] 4-(1,3-dithian-2-yl)benzoate?
[(2R)-1-amino-1-oxopropan-2-yl] 4-(1,3-dithian-2-yl)benzoate has a molecular weight of 311.43 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-amino-1-oxopropan-2-yl] 4-(1,3-dithian-2-yl)benzoate is sourced from PubChem (CID 8595549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).