ethyl (2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate

C16H20ClNO5 — CID 91977734

IUPACethyl (2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate
SMILESCCOC(=O)[C@@H](NC(=O)OC(C)(C)C)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H20ClNO5/c1-5-22-14(20)12(18-15(21)23-16(2,3)4)13(19)10-6-8-11(17)9-7-10/h6-9,12H,5H2,1-4H3,(H,18,21)/t12-/m0/s1
InChIKeyJKSCQJMCSFIKHS-LBPRGKRZSA-N
MW341.79 g/mol
LogP2.98
Rot. Bonds5

About ethyl (2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate

ethyl (2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate (PubChem CID 91977734) has the molecular formula C16H20ClNO5 and a molecular weight of 341.79 g/mol. Its IUPAC name is ethyl (2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl (2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate
PubChem CID91977734
Molecular FormulaC16H20ClNO5
Molecular Weight341.79 g/mol
Exact Mass341.10
IUPAC Nameethyl (2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate
SMILESCCOC(=O)[C@@H](NC(=O)OC(C)(C)C)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H20ClNO5/c1-5-22-14(20)12(18-15(21)23-16(2,3)4)13(19)10-6-8-11(17)9-7-10/h6-9,12H,5H2,1-4H3,(H,18,21)/t12-/m0/s1
InChIKeyJKSCQJMCSFIKHS-LBPRGKRZSA-N
XLogP2.98
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.79
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate?
The IUPAC name of ethyl (2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate (CID 91977734) is ethyl (2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate.
What is the SMILES notation for ethyl (2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate?
The canonical SMILES for ethyl (2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate is CCOC(=O)[C@@H](NC(=O)OC(C)(C)C)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl (2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate?
The InChIKey is JKSCQJMCSFIKHS-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20ClNO5/c1-5-22-14(20)12(18-15(21)23-16(2,3)4)13(19)10-6-8-11(17)9-7-10/h6-9,12H,5H2,1-4H3,(H,18,21)/t12-/m0/s1.
What are the key properties of ethyl (2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate?
ethyl (2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate has a molecular weight of 341.79 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate is sourced from PubChem (CID 91977734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).