methyl (2S)-5-(3-chloro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate

C18H22ClNO4 — CID 58632899

IUPACmethyl (2S)-5-(3-chloro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
SMILESCOC(=O)[C@H](CC#Cc1cc(C)cc(Cl)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H22ClNO4/c1-12-9-13(11-14(19)10-12)7-6-8-15(16(21)23-5)20-17(22)24-18(2,3)4/h9-11,15H,8H2,1-5H3,(H,20,22)/t15-/m0/s1
InChIKeyGTJQQJZOCWDFGK-HNNXBMFYSA-N
MW351.83 g/mol
LogP3.46
Rot. Bonds3

About methyl (2S)-5-(3-chloro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate

methyl (2S)-5-(3-chloro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate (PubChem CID 58632899) has the molecular formula C18H22ClNO4 and a molecular weight of 351.83 g/mol. Its IUPAC name is methyl (2S)-5-(3-chloro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate.

Molecular Properties

Compound Namemethyl (2S)-5-(3-chloro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
PubChem CID58632899
Molecular FormulaC18H22ClNO4
Molecular Weight351.83 g/mol
Exact Mass351.12
IUPAC Namemethyl (2S)-5-(3-chloro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
SMILESCOC(=O)[C@H](CC#Cc1cc(C)cc(Cl)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H22ClNO4/c1-12-9-13(11-14(19)10-12)7-6-8-15(16(21)23-5)20-17(22)24-18(2,3)4/h9-11,15H,8H2,1-5H3,(H,20,22)/t15-/m0/s1
InChIKeyGTJQQJZOCWDFGK-HNNXBMFYSA-N
XLogP3.46
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-5-(3-chloro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate?
The IUPAC name of methyl (2S)-5-(3-chloro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate (CID 58632899) is methyl (2S)-5-(3-chloro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate.
What is the SMILES notation for methyl (2S)-5-(3-chloro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate?
The canonical SMILES for methyl (2S)-5-(3-chloro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate is COC(=O)[C@H](CC#Cc1cc(C)cc(Cl)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-5-(3-chloro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate?
The InChIKey is GTJQQJZOCWDFGK-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22ClNO4/c1-12-9-13(11-14(19)10-12)7-6-8-15(16(21)23-5)20-17(22)24-18(2,3)4/h9-11,15H,8H2,1-5H3,(H,20,22)/t15-/m0/s1.
What are the key properties of methyl (2S)-5-(3-chloro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate?
methyl (2S)-5-(3-chloro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate has a molecular weight of 351.83 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-5-(3-chloro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate is sourced from PubChem (CID 58632899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).