methyl 2-(methoxycarbonylamino)-2-(2-methylsulfonylethyl)-4-phenylbutanoate

C16H23NO6S — CID 21019782

IUPACmethyl 2-(methoxycarbonylamino)-2-(2-methylsulfonylethyl)-4-phenylbutanoate
SMILESCOC(=O)NC(CCc1ccccc1)(CCS(C)(=O)=O)C(=O)OC
InChIInChI=1S/C16H23NO6S/c1-22-14(18)16(17-15(19)23-2,11-12-24(3,20)21)10-9-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3,(H,17,19)
InChIKeyQRTWQJZKNBNXAV-UHFFFAOYSA-N
MW357.43 g/mol
LogP1.32
Rot. Bonds8

About methyl 2-(methoxycarbonylamino)-2-(2-methylsulfonylethyl)-4-phenylbutanoate

methyl 2-(methoxycarbonylamino)-2-(2-methylsulfonylethyl)-4-phenylbutanoate (PubChem CID 21019782) has the molecular formula C16H23NO6S and a molecular weight of 357.43 g/mol. Its IUPAC name is methyl 2-(methoxycarbonylamino)-2-(2-methylsulfonylethyl)-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl 2-(methoxycarbonylamino)-2-(2-methylsulfonylethyl)-4-phenylbutanoate
PubChem CID21019782
Molecular FormulaC16H23NO6S
Molecular Weight357.43 g/mol
Exact Mass357.12
IUPAC Namemethyl 2-(methoxycarbonylamino)-2-(2-methylsulfonylethyl)-4-phenylbutanoate
SMILESCOC(=O)NC(CCc1ccccc1)(CCS(C)(=O)=O)C(=O)OC
InChIInChI=1S/C16H23NO6S/c1-22-14(18)16(17-15(19)23-2,11-12-24(3,20)21)10-9-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3,(H,17,19)
InChIKeyQRTWQJZKNBNXAV-UHFFFAOYSA-N
XLogP1.32
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(1-Carboxy-3-phenylpropyl)sulfanylpropanoylamino]cyclopentane-1-carboxylic acid
CID 44459608
N-{[2-(Methanesulfonyl)ethoxy]carbonyl}-L-phenylalanine
CID 70045310
Methyl 2-(methoxycarbonylamino)-2-methyl-3-phenylpropanoate
CID 85389893
Methyl 2-acetamido-2-methylsulfanyl-4-phenylbutanoate
CID 134878272
methyl (2R)-2-methyl-2-(methylsulfanylcarbonylamino)-3-phenylpropanoate
CID 134892792
Ethyl 2-[(1,1-dioxothiolane-3-carbonyl)amino]-3-phenylpropanoate
CID 47071341
Methyl 2-acetamido-3-[4-(methoxysulfonylmethyl)phenyl]propanoate
CID 19776360
2-Benzyl-3-[1-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-2-methyl-1-oxopropan-2-yl]sulfonylpropanoic acid
CID 20088395
4-[1-(Tert-butylcarbamoyloxy)-2-methylpropan-2-yl]sulfonyl-3-phenylbutanoic acid
CID 20088469
(+/-)-2-Methoxycarbonylamino-4-methylsulfanyl-2-phenethyl-butyric acid methyl ester
CID 21019781
Methyl 2-amino-2-benzyl-4-methylsulfanylbutanoate
CID 21019790
Methyl 2-[(3-isocyanophenyl)methyl]-2-(methoxycarbonylamino)-4-methylsulfonylbutanoate
CID 21019794

Frequently Asked Questions

What is the IUPAC name of methyl 2-(methoxycarbonylamino)-2-(2-methylsulfonylethyl)-4-phenylbutanoate?
The IUPAC name of methyl 2-(methoxycarbonylamino)-2-(2-methylsulfonylethyl)-4-phenylbutanoate (CID 21019782) is methyl 2-(methoxycarbonylamino)-2-(2-methylsulfonylethyl)-4-phenylbutanoate.
What is the SMILES notation for methyl 2-(methoxycarbonylamino)-2-(2-methylsulfonylethyl)-4-phenylbutanoate?
The canonical SMILES for methyl 2-(methoxycarbonylamino)-2-(2-methylsulfonylethyl)-4-phenylbutanoate is COC(=O)NC(CCc1ccccc1)(CCS(C)(=O)=O)C(=O)OC.
What is the InChIKey of methyl 2-(methoxycarbonylamino)-2-(2-methylsulfonylethyl)-4-phenylbutanoate?
The InChIKey is QRTWQJZKNBNXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO6S/c1-22-14(18)16(17-15(19)23-2,11-12-24(3,20)21)10-9-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3,(H,17,19).
What are the key properties of methyl 2-(methoxycarbonylamino)-2-(2-methylsulfonylethyl)-4-phenylbutanoate?
methyl 2-(methoxycarbonylamino)-2-(2-methylsulfonylethyl)-4-phenylbutanoate has a molecular weight of 357.43 g/mol, XLogP of 1.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(methoxycarbonylamino)-2-(2-methylsulfonylethyl)-4-phenylbutanoate is sourced from PubChem (CID 21019782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).