methyl 4-amino-3-chloro-4-[(2S)-3-(4-chlorophenyl)-1-methoxy-1-oxopropan-2-yl]imino-2-(1-cyclopropylethenylamino)but-2-enoate

C20H23Cl2N3O4 — CID 173486554

IUPACmethyl 4-amino-3-chloro-4-[(2S)-3-(4-chlorophenyl)-1-methoxy-1-oxopropan-2-yl]imino-2-(1-cyclopropylethenylamino)but-2-enoate
SMILESC=C(NC(C(=O)OC)=C(Cl)/C(N)=N/[C@@H](Cc1ccc(Cl)cc1)C(=O)OC)C1CC1
InChIInChI=1S/C20H23Cl2N3O4/c1-11(13-6-7-13)24-17(20(27)29-3)16(22)18(23)25-15(19(26)28-2)10-12-4-8-14(21)9-5-12/h4-5,8-9,13,15,24H,1,6-7,10H2,2-3H3,(H2,23,25)/t15-/m0/s1
InChIKeyQAKXSATXSRDXNH-HNNXBMFYSA-N
MW440.33 g/mol
LogP2.92
Rot. Bonds9

About methyl 4-amino-3-chloro-4-[(2S)-3-(4-chlorophenyl)-1-methoxy-1-oxopropan-2-yl]imino-2-(1-cyclopropylethenylamino)but-2-enoate

methyl 4-amino-3-chloro-4-[(2S)-3-(4-chlorophenyl)-1-methoxy-1-oxopropan-2-yl]imino-2-(1-cyclopropylethenylamino)but-2-enoate (PubChem CID 173486554) has the molecular formula C20H23Cl2N3O4 and a molecular weight of 440.33 g/mol. Its IUPAC name is methyl 4-amino-3-chloro-4-[(2S)-3-(4-chlorophenyl)-1-methoxy-1-oxopropan-2-yl]imino-2-(1-cyclopropylethenylamino)but-2-enoate.

Molecular Properties

Compound Namemethyl 4-amino-3-chloro-4-[(2S)-3-(4-chlorophenyl)-1-methoxy-1-oxopropan-2-yl]imino-2-(1-cyclopropylethenylamino)but-2-enoate
PubChem CID173486554
Molecular FormulaC20H23Cl2N3O4
Molecular Weight440.33 g/mol
Exact Mass439.11
IUPAC Namemethyl 4-amino-3-chloro-4-[(2S)-3-(4-chlorophenyl)-1-methoxy-1-oxopropan-2-yl]imino-2-(1-cyclopropylethenylamino)but-2-enoate
SMILESC=C(NC(C(=O)OC)=C(Cl)/C(N)=N/[C@@H](Cc1ccc(Cl)cc1)C(=O)OC)C1CC1
InChIInChI=1S/C20H23Cl2N3O4/c1-11(13-6-7-13)24-17(20(27)29-3)16(22)18(23)25-15(19(26)28-2)10-12-4-8-14(21)9-5-12/h4-5,8-9,13,15,24H,1,6-7,10H2,2-3H3,(H2,23,25)/t15-/m0/s1
InChIKeyQAKXSATXSRDXNH-HNNXBMFYSA-N
XLogP2.92
TPSA103.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.33
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-chloro-4-[(2S)-3-(4-chlorophenyl)-1-methoxy-1-oxopropan-2-yl]imino-2-(1-cyclopropylethenylamino)but-2-enoate?
The IUPAC name of methyl 4-amino-3-chloro-4-[(2S)-3-(4-chlorophenyl)-1-methoxy-1-oxopropan-2-yl]imino-2-(1-cyclopropylethenylamino)but-2-enoate (CID 173486554) is methyl 4-amino-3-chloro-4-[(2S)-3-(4-chlorophenyl)-1-methoxy-1-oxopropan-2-yl]imino-2-(1-cyclopropylethenylamino)but-2-enoate.
What is the SMILES notation for methyl 4-amino-3-chloro-4-[(2S)-3-(4-chlorophenyl)-1-methoxy-1-oxopropan-2-yl]imino-2-(1-cyclopropylethenylamino)but-2-enoate?
The canonical SMILES for methyl 4-amino-3-chloro-4-[(2S)-3-(4-chlorophenyl)-1-methoxy-1-oxopropan-2-yl]imino-2-(1-cyclopropylethenylamino)but-2-enoate is C=C(NC(C(=O)OC)=C(Cl)/C(N)=N/[C@@H](Cc1ccc(Cl)cc1)C(=O)OC)C1CC1.
What is the InChIKey of methyl 4-amino-3-chloro-4-[(2S)-3-(4-chlorophenyl)-1-methoxy-1-oxopropan-2-yl]imino-2-(1-cyclopropylethenylamino)but-2-enoate?
The InChIKey is QAKXSATXSRDXNH-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23Cl2N3O4/c1-11(13-6-7-13)24-17(20(27)29-3)16(22)18(23)25-15(19(26)28-2)10-12-4-8-14(21)9-5-12/h4-5,8-9,13,15,24H,1,6-7,10H2,2-3H3,(H2,23,25)/t15-/m0/s1.
What are the key properties of methyl 4-amino-3-chloro-4-[(2S)-3-(4-chlorophenyl)-1-methoxy-1-oxopropan-2-yl]imino-2-(1-cyclopropylethenylamino)but-2-enoate?
methyl 4-amino-3-chloro-4-[(2S)-3-(4-chlorophenyl)-1-methoxy-1-oxopropan-2-yl]imino-2-(1-cyclopropylethenylamino)but-2-enoate has a molecular weight of 440.33 g/mol, XLogP of 2.92, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-chloro-4-[(2S)-3-(4-chlorophenyl)-1-methoxy-1-oxopropan-2-yl]imino-2-(1-cyclopropylethenylamino)but-2-enoate is sourced from PubChem (CID 173486554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).