(2S)-3-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C16H22NO5S- — CID 6992554

IUPAC(2S)-3-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOc1ccc(CSC[C@@H](NC(=O)OC(C)(C)C)C(=O)[O-])cc1
InChIInChI=1S/C16H23NO5S/c1-16(2,3)22-15(20)17-13(14(18)19)10-23-9-11-5-7-12(21-4)8-6-11/h5-8,13H,9-10H2,1-4H3,(H,17,20)(H,18,19)/p-1/t13-/m1/s1
InChIKeyVRTXRNJMNFVTOM-CYBMUJFWSA-M
MW340.42 g/mol
LogP1.57
Rot. Bonds7

About (2S)-3-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

(2S)-3-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 6992554) has the molecular formula C16H22NO5S- and a molecular weight of 340.42 g/mol. Its IUPAC name is (2S)-3-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name(2S)-3-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID6992554
Molecular FormulaC16H22NO5S-
Molecular Weight340.42 g/mol
Exact Mass340.12
IUPAC Name(2S)-3-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOc1ccc(CSC[C@@H](NC(=O)OC(C)(C)C)C(=O)[O-])cc1
InChIInChI=1S/C16H23NO5S/c1-16(2,3)22-15(20)17-13(14(18)19)10-23-9-11-5-7-12(21-4)8-6-11/h5-8,13H,9-10H2,1-4H3,(H,17,20)(H,18,19)/p-1/t13-/m1/s1
InChIKeyVRTXRNJMNFVTOM-CYBMUJFWSA-M
XLogP1.57
TPSA87.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-3-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Related Compounds

tert-butyl N-[(2R)-1-[(4-methoxyphenyl)methylamino]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]carbamate
CID 54207675
tert-butyl N-[1-hydroxy-3-[(4-methoxyphenyl)methylsulfanyl]propan-2-yl]carbamate
CID 14539893
[3-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] formate
CID 143825680
tert-butyl N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]carbamate
CID 91482840
tert-butyl N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 140888192
(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2724757
(2R)-2-azaniumyl-3-[(4-methoxyphenyl)methylsulfanyl]propanoate
CID 7009562
methyl (2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 165340710
tert-butyl N-[1-(4-methoxyphenyl)-3-oxopent-4-yn-2-yl]carbamate
CID 145193446
tert-butyl N-[1-[methoxy(methyl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 21475832
(2S)-3-[4-(difluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7263171
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 22809500

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of (2S)-3-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 6992554) is (2S)-3-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for (2S)-3-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for (2S)-3-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COc1ccc(CSC[C@@H](NC(=O)OC(C)(C)C)C(=O)[O-])cc1.
What is the InChIKey of (2S)-3-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is VRTXRNJMNFVTOM-CYBMUJFWSA-M. The full InChI is InChI=1S/C16H23NO5S/c1-16(2,3)22-15(20)17-13(14(18)19)10-23-9-11-5-7-12(21-4)8-6-11/h5-8,13H,9-10H2,1-4H3,(H,17,20)(H,18,19)/p-1/t13-/m1/s1.
What are the key properties of (2S)-3-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
(2S)-3-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 340.42 g/mol, XLogP of 1.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 6992554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).