methyl (2S)-2-[[(2S)-5-(3,5-dichlorophenyl)-1-methoxy-1-oxopent-4-yn-2-yl]amino]-4-methylpentanoate

C19H23Cl2NO4 — CID 58633121

IUPACmethyl (2S)-2-[[(2S)-5-(3,5-dichlorophenyl)-1-methoxy-1-oxopent-4-yn-2-yl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC#Cc1cc(Cl)cc(Cl)c1)N[C@@H](CC(C)C)C(=O)OC
InChIInChI=1S/C19H23Cl2NO4/c1-12(2)8-17(19(24)26-4)22-16(18(23)25-3)7-5-6-13-9-14(20)11-15(21)10-13/h9-12,16-17,22H,7-8H2,1-4H3/t16-,17-/m0/s1
InChIKeySTTOQVDDVCMGLM-IRXDYDNUSA-N
MW400.30 g/mol
LogP3.45
Rot. Bonds7

About methyl (2S)-2-[[(2S)-5-(3,5-dichlorophenyl)-1-methoxy-1-oxopent-4-yn-2-yl]amino]-4-methylpentanoate

methyl (2S)-2-[[(2S)-5-(3,5-dichlorophenyl)-1-methoxy-1-oxopent-4-yn-2-yl]amino]-4-methylpentanoate (PubChem CID 58633121) has the molecular formula C19H23Cl2NO4 and a molecular weight of 400.30 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-5-(3,5-dichlorophenyl)-1-methoxy-1-oxopent-4-yn-2-yl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-5-(3,5-dichlorophenyl)-1-methoxy-1-oxopent-4-yn-2-yl]amino]-4-methylpentanoate
PubChem CID58633121
Molecular FormulaC19H23Cl2NO4
Molecular Weight400.30 g/mol
Exact Mass399.10
IUPAC Namemethyl (2S)-2-[[(2S)-5-(3,5-dichlorophenyl)-1-methoxy-1-oxopent-4-yn-2-yl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC#Cc1cc(Cl)cc(Cl)c1)N[C@@H](CC(C)C)C(=O)OC
InChIInChI=1S/C19H23Cl2NO4/c1-12(2)8-17(19(24)26-4)22-16(18(23)25-3)7-5-6-13-9-14(20)11-15(21)10-13/h9-12,16-17,22H,7-8H2,1-4H3/t16-,17-/m0/s1
InChIKeySTTOQVDDVCMGLM-IRXDYDNUSA-N
XLogP3.45
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.30
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-5-(3,5-dichlorophenyl)-1-methoxy-1-oxopent-4-yn-2-yl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-5-(3,5-dichlorophenyl)-1-methoxy-1-oxopent-4-yn-2-yl]amino]-4-methylpentanoate (CID 58633121) is methyl (2S)-2-[[(2S)-5-(3,5-dichlorophenyl)-1-methoxy-1-oxopent-4-yn-2-yl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-5-(3,5-dichlorophenyl)-1-methoxy-1-oxopent-4-yn-2-yl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-5-(3,5-dichlorophenyl)-1-methoxy-1-oxopent-4-yn-2-yl]amino]-4-methylpentanoate is COC(=O)[C@H](CC#Cc1cc(Cl)cc(Cl)c1)N[C@@H](CC(C)C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(2S)-5-(3,5-dichlorophenyl)-1-methoxy-1-oxopent-4-yn-2-yl]amino]-4-methylpentanoate?
The InChIKey is STTOQVDDVCMGLM-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H23Cl2NO4/c1-12(2)8-17(19(24)26-4)22-16(18(23)25-3)7-5-6-13-9-14(20)11-15(21)10-13/h9-12,16-17,22H,7-8H2,1-4H3/t16-,17-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-5-(3,5-dichlorophenyl)-1-methoxy-1-oxopent-4-yn-2-yl]amino]-4-methylpentanoate?
methyl (2S)-2-[[(2S)-5-(3,5-dichlorophenyl)-1-methoxy-1-oxopent-4-yn-2-yl]amino]-4-methylpentanoate has a molecular weight of 400.30 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-5-(3,5-dichlorophenyl)-1-methoxy-1-oxopent-4-yn-2-yl]amino]-4-methylpentanoate is sourced from PubChem (CID 58633121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).