ethyl (2S)-3-(4-chlorophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate

C19H28ClNO5 — CID 139916747

IUPACethyl (2S)-3-(4-chlorophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate
SMILESCCOC(=O)[C@](C)(Cc1ccc(Cl)cc1)N(COC)C(=O)OC(C)(C)C
InChIInChI=1S/C19H28ClNO5/c1-7-25-16(22)19(5,12-14-8-10-15(20)11-9-14)21(13-24-6)17(23)26-18(2,3)4/h8-11H,7,12-13H2,1-6H3/t19-/m0/s1
InChIKeyZQIRYOCUCWFWLG-IBGZPJMESA-N
MW385.89 g/mol
LogP4.05
Rot. Bonds7

About ethyl (2S)-3-(4-chlorophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate

ethyl (2S)-3-(4-chlorophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate (PubChem CID 139916747) has the molecular formula C19H28ClNO5 and a molecular weight of 385.89 g/mol. Its IUPAC name is ethyl (2S)-3-(4-chlorophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-3-(4-chlorophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate
PubChem CID139916747
Molecular FormulaC19H28ClNO5
Molecular Weight385.89 g/mol
Exact Mass385.17
IUPAC Nameethyl (2S)-3-(4-chlorophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate
SMILESCCOC(=O)[C@](C)(Cc1ccc(Cl)cc1)N(COC)C(=O)OC(C)(C)C
InChIInChI=1S/C19H28ClNO5/c1-7-25-16(22)19(5,12-14-8-10-15(20)11-9-14)21(13-24-6)17(23)26-18(2,3)4/h8-11H,7,12-13H2,1-6H3/t19-/m0/s1
InChIKeyZQIRYOCUCWFWLG-IBGZPJMESA-N
XLogP4.05
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.89
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-fluoro-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 122371939
propyl (2S)-3-(3,4-dimethoxyphenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate
CID 139916801
4-[(2S)-3-[4-(methoxymethoxy)phenyl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoyl]oxybutyl (2S)-3-[4-(methoxymethoxy)phenyl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate
CID 139983445
3-(2-hydroxyphenyl)propyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-phenylpropanoate
CID 102024392
ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dimethylbutanoate
CID 101053581
propyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpentanoate
CID 139916811
tert-butyl (2S)-2-amino-3-(4-chlorophenyl)-2-methylpropanoate
CID 15433370
2-(2-hydroxyphenyl)ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylhexanoate
CID 139978763
ethyl 2,2-bis(4-chlorophenyl)-2-hydroxyacetate
CID 160629016
ethyl 2-(4-chlorophenyl)-2,3-dimethylbutanoate
CID 117047943
2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 39422832
azane;ethyl 2-(dimethylamino)-2-methyl-3-phenylpropanoate;hydroiodide
CID 174880541

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-(4-chlorophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate?
The IUPAC name of ethyl (2S)-3-(4-chlorophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate (CID 139916747) is ethyl (2S)-3-(4-chlorophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate.
What is the SMILES notation for ethyl (2S)-3-(4-chlorophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate?
The canonical SMILES for ethyl (2S)-3-(4-chlorophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate is CCOC(=O)[C@](C)(Cc1ccc(Cl)cc1)N(COC)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2S)-3-(4-chlorophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate?
The InChIKey is ZQIRYOCUCWFWLG-IBGZPJMESA-N. The full InChI is InChI=1S/C19H28ClNO5/c1-7-25-16(22)19(5,12-14-8-10-15(20)11-9-14)21(13-24-6)17(23)26-18(2,3)4/h8-11H,7,12-13H2,1-6H3/t19-/m0/s1.
What are the key properties of ethyl (2S)-3-(4-chlorophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate?
ethyl (2S)-3-(4-chlorophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate has a molecular weight of 385.89 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-(4-chlorophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate is sourced from PubChem (CID 139916747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).