[2-methyl-1-(4-methylsulfanylphenoxy)carbonyloxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

C25H31NO7S — CID 118017305

IUPAC[2-methyl-1-(4-methylsulfanylphenoxy)carbonyloxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCSc1ccc(OC(=O)OC(OC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)C(C)C)cc1
InChIInChI=1S/C25H31NO7S/c1-16(2)21(26-24(28)30-15-18-9-7-6-8-10-18)22(27)32-23(17(3)4)33-25(29)31-19-11-13-20(34-5)14-12-19/h6-14,16-17,21,23H,15H2,1-5H3,(H,26,28)/t21-,23?/m0/s1
InChIKeyCRVPETWQAONDKH-BBQAJUCSSA-N
MW489.59 g/mol
LogP5.40
Rot. Bonds10

About [2-methyl-1-(4-methylsulfanylphenoxy)carbonyloxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

[2-methyl-1-(4-methylsulfanylphenoxy)carbonyloxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 118017305) has the molecular formula C25H31NO7S and a molecular weight of 489.59 g/mol. Its IUPAC name is [2-methyl-1-(4-methylsulfanylphenoxy)carbonyloxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Name[2-methyl-1-(4-methylsulfanylphenoxy)carbonyloxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID118017305
Molecular FormulaC25H31NO7S
Molecular Weight489.59 g/mol
Exact Mass489.18
IUPAC Name[2-methyl-1-(4-methylsulfanylphenoxy)carbonyloxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCSc1ccc(OC(=O)OC(OC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)C(C)C)cc1
InChIInChI=1S/C25H31NO7S/c1-16(2)21(26-24(28)30-15-18-9-7-6-8-10-18)22(27)32-23(17(3)4)33-25(29)31-19-11-13-20(34-5)14-12-19/h6-14,16-17,21,23H,15H2,1-5H3,(H,26,28)/t21-,23?/m0/s1
InChIKeyCRVPETWQAONDKH-BBQAJUCSSA-N
XLogP5.40
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.59
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
benzyl N-[(1S)-1-bis(4-methylsulfanylphenoxy)phosphoryl-2-methylpropyl]carbamate
CID 53318677
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
(4-fluorophenyl) (2R,3S)-3-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 101057375
benzyl N-[1-bis(4-methylsulfanylphenoxy)phosphorylpropyl]carbamate
CID 53320000
[4-[2-(iodomethoxy)-2-oxoethyl]phenyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 22035926
(3-carboxyoxyphenyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 139931558
(2,3,4,5,6-pentachlorophenyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 22790965
2-methylpropoxycarbonyl (2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 86648977
[4-[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propyl]phenyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 66747953
[(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14379043
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-(4-methylsulfanylphenoxy)carbonyloxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of [2-methyl-1-(4-methylsulfanylphenoxy)carbonyloxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (CID 118017305) is [2-methyl-1-(4-methylsulfanylphenoxy)carbonyloxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for [2-methyl-1-(4-methylsulfanylphenoxy)carbonyloxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for [2-methyl-1-(4-methylsulfanylphenoxy)carbonyloxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is CSc1ccc(OC(=O)OC(OC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)C(C)C)cc1.
What is the InChIKey of [2-methyl-1-(4-methylsulfanylphenoxy)carbonyloxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is CRVPETWQAONDKH-BBQAJUCSSA-N. The full InChI is InChI=1S/C25H31NO7S/c1-16(2)21(26-24(28)30-15-18-9-7-6-8-10-18)22(27)32-23(17(3)4)33-25(29)31-19-11-13-20(34-5)14-12-19/h6-14,16-17,21,23H,15H2,1-5H3,(H,26,28)/t21-,23?/m0/s1.
What are the key properties of [2-methyl-1-(4-methylsulfanylphenoxy)carbonyloxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
[2-methyl-1-(4-methylsulfanylphenoxy)carbonyloxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 489.59 g/mol, XLogP of 5.40, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-(4-methylsulfanylphenoxy)carbonyloxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 118017305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).