ethyl (2R)-3-(3-chlorobenzoyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C17H22ClNO5S — CID 7072280

IUPACethyl (2R)-3-(3-chlorobenzoyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)[C@H](CSC(=O)c1cccc(Cl)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H22ClNO5S/c1-5-23-14(20)13(19-16(22)24-17(2,3)4)10-25-15(21)11-7-6-8-12(18)9-11/h6-9,13H,5,10H2,1-4H3,(H,19,22)/t13-/m0/s1
InChIKeyDCCGHTQOVPPDKL-ZDUSSCGKSA-N
MW387.89 g/mol
LogP3.67
Rot. Bonds6

About ethyl (2R)-3-(3-chlorobenzoyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

ethyl (2R)-3-(3-chlorobenzoyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 7072280) has the molecular formula C17H22ClNO5S and a molecular weight of 387.89 g/mol. Its IUPAC name is ethyl (2R)-3-(3-chlorobenzoyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nameethyl (2R)-3-(3-chlorobenzoyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID7072280
Molecular FormulaC17H22ClNO5S
Molecular Weight387.89 g/mol
Exact Mass387.09
IUPAC Nameethyl (2R)-3-(3-chlorobenzoyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)[C@H](CSC(=O)c1cccc(Cl)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H22ClNO5S/c1-5-23-14(20)13(19-16(22)24-17(2,3)4)10-25-15(21)11-7-6-8-12(18)9-11/h6-9,13H,5,10H2,1-4H3,(H,19,22)/t13-/m0/s1
InChIKeyDCCGHTQOVPPDKL-ZDUSSCGKSA-N
XLogP3.67
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

methyl 3-benzoylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 75079457
ethyl (2R)-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7072268
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoate
CID 89022620
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 10472126
ethyl 5-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 175095640
ethyl 3-(tert-butyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135013366
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 12879039
tert-butyl N-[(1R)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-oxoethyl]carbamate;tert-butyl N-[2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-oxoethyl]carbamate;methane
CID 162245572
methyl (2S)-3-[4-[(2R)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102353893
ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-yl-4-oxobutanoate
CID 101256982
ethyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 2765852
ethyl (2S)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 89458542

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3-(3-chlorobenzoyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of ethyl (2R)-3-(3-chlorobenzoyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 7072280) is ethyl (2R)-3-(3-chlorobenzoyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for ethyl (2R)-3-(3-chlorobenzoyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for ethyl (2R)-3-(3-chlorobenzoyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCOC(=O)[C@H](CSC(=O)c1cccc(Cl)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2R)-3-(3-chlorobenzoyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is DCCGHTQOVPPDKL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22ClNO5S/c1-5-23-14(20)13(19-16(22)24-17(2,3)4)10-25-15(21)11-7-6-8-12(18)9-11/h6-9,13H,5,10H2,1-4H3,(H,19,22)/t13-/m0/s1.
What are the key properties of ethyl (2R)-3-(3-chlorobenzoyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
ethyl (2R)-3-(3-chlorobenzoyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 387.89 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3-(3-chlorobenzoyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 7072280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).