[(4R)-2-(4-hydroxy-3-methoxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl (2S)-2-amino-4-methylsulfanylbutanoate

C16H22N2O5S — CID 135995966

IUPAC[(4R)-2-(4-hydroxy-3-methoxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl (2S)-2-amino-4-methylsulfanylbutanoate
SMILESCOc1cc(C2=N[C@@H](COC(=O)[C@@H](N)CCSC)CO2)ccc1O
InChIInChI=1S/C16H22N2O5S/c1-21-14-7-10(3-4-13(14)19)15-18-11(8-22-15)9-23-16(20)12(17)5-6-24-2/h3-4,7,11-12,19H,5-6,8-9,17H2,1-2H3/t11-,12+/m1/s1
InChIKeyRPXIJXVRWSNMOW-NEPJUHHUSA-N
MW354.43 g/mol
LogP1.17
Rot. Bonds8

About [(4R)-2-(4-hydroxy-3-methoxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl (2S)-2-amino-4-methylsulfanylbutanoate

[(4R)-2-(4-hydroxy-3-methoxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl (2S)-2-amino-4-methylsulfanylbutanoate (PubChem CID 135995966) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is [(4R)-2-(4-hydroxy-3-methoxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl (2S)-2-amino-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[(4R)-2-(4-hydroxy-3-methoxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl (2S)-2-amino-4-methylsulfanylbutanoate
PubChem CID135995966
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Name[(4R)-2-(4-hydroxy-3-methoxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl (2S)-2-amino-4-methylsulfanylbutanoate
SMILESCOc1cc(C2=N[C@@H](COC(=O)[C@@H](N)CCSC)CO2)ccc1O
InChIInChI=1S/C16H22N2O5S/c1-21-14-7-10(3-4-13(14)19)15-18-11(8-22-15)9-23-16(20)12(17)5-6-24-2/h3-4,7,11-12,19H,5-6,8-9,17H2,1-2H3/t11-,12+/m1/s1
InChIKeyRPXIJXVRWSNMOW-NEPJUHHUSA-N
XLogP1.17
TPSA103.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(4R)-2-(4-hydroxy-3-methoxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl (2S)-2-amino-4-methylsulfanylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

[3-(4-hydroxy-3-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl (2S,3S)-2-amino-3-methylpentanoate
CID 136727651
cyclopentylmethyl (2S)-2-amino-4-methylsulfanylbutanoate
CID 66322213
2-amino-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]-4-methylsulfanylbutanamide
CID 59430336
(2-amino-4-methylsulfanylbutanoyl)oxymethyl 2-amino-4-methylsulfanylbutanoate
CID 158198459
(2S)-2-amino-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methylsulfanylbutanamide;hydrochloride
CID 154903506
[2-(4-aminophenyl)-4,5-dihydro-1,3-oxazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 69034335
methyl 2-amino-4-methylsulfanylbutanoate chloride
CID 170923229
4-[5-[(1S)-1-aminopentyl]-1,2,4-oxadiazol-3-yl]-2-methoxyphenol
CID 136718542
4-[5-[(1R)-1-aminoethyl]-1,2,4-oxadiazol-3-yl]-2-methoxyphenol
CID 136969288
(2S)-2-amino-N-(4-chloro-3-methoxyphenyl)-4-methylsulfanylbutanamide
CID 107621717
cyclopropylmethyl 3-amino-2-(4-hydroxy-3-methoxyphenyl)-3-oxopropanoate
CID 67394808
(2R)-2-amino-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methyl-4-methylsulfanylbutanamide
CID 104908627

Frequently Asked Questions

What is the IUPAC name of [(4R)-2-(4-hydroxy-3-methoxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl (2S)-2-amino-4-methylsulfanylbutanoate?
The IUPAC name of [(4R)-2-(4-hydroxy-3-methoxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl (2S)-2-amino-4-methylsulfanylbutanoate (CID 135995966) is [(4R)-2-(4-hydroxy-3-methoxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl (2S)-2-amino-4-methylsulfanylbutanoate.
What is the SMILES notation for [(4R)-2-(4-hydroxy-3-methoxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl (2S)-2-amino-4-methylsulfanylbutanoate?
The canonical SMILES for [(4R)-2-(4-hydroxy-3-methoxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl (2S)-2-amino-4-methylsulfanylbutanoate is COc1cc(C2=N[C@@H](COC(=O)[C@@H](N)CCSC)CO2)ccc1O.
What is the InChIKey of [(4R)-2-(4-hydroxy-3-methoxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl (2S)-2-amino-4-methylsulfanylbutanoate?
The InChIKey is RPXIJXVRWSNMOW-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-21-14-7-10(3-4-13(14)19)15-18-11(8-22-15)9-23-16(20)12(17)5-6-24-2/h3-4,7,11-12,19H,5-6,8-9,17H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of [(4R)-2-(4-hydroxy-3-methoxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl (2S)-2-amino-4-methylsulfanylbutanoate?
[(4R)-2-(4-hydroxy-3-methoxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl (2S)-2-amino-4-methylsulfanylbutanoate has a molecular weight of 354.43 g/mol, XLogP of 1.17, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-2-(4-hydroxy-3-methoxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl (2S)-2-amino-4-methylsulfanylbutanoate is sourced from PubChem (CID 135995966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).