methyl (2S)-5-[6-[(E)-hydroxyiminomethyl]-5-methyl-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate

C18H23N3O5 — CID 138580160

IUPACmethyl (2S)-5-[6-[(E)-hydroxyiminomethyl]-5-methyl-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
SMILESCOC(=O)[C@H](CC#Cc1ccc(C)c(/C=N/O)n1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H23N3O5/c1-12-9-10-13(20-15(12)11-19-24)7-6-8-14(16(22)25-5)21-17(23)26-18(2,3)4/h9-11,14,24H,8H2,1-5H3,(H,21,23)/b19-11+/t14-/m0/s1
InChIKeyNHQDSJORBFYHFI-YRIIZNAFSA-N
MW361.40 g/mol
LogP2.01
Rot. Bonds4

About methyl (2S)-5-[6-[(E)-hydroxyiminomethyl]-5-methyl-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate

methyl (2S)-5-[6-[(E)-hydroxyiminomethyl]-5-methyl-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate (PubChem CID 138580160) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is methyl (2S)-5-[6-[(E)-hydroxyiminomethyl]-5-methyl-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate.

Molecular Properties

Compound Namemethyl (2S)-5-[6-[(E)-hydroxyiminomethyl]-5-methyl-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
PubChem CID138580160
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC Namemethyl (2S)-5-[6-[(E)-hydroxyiminomethyl]-5-methyl-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
SMILESCOC(=O)[C@H](CC#Cc1ccc(C)c(/C=N/O)n1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H23N3O5/c1-12-9-10-13(20-15(12)11-19-24)7-6-8-14(16(22)25-5)21-17(23)26-18(2,3)4/h9-11,14,24H,8H2,1-5H3,(H,21,23)/b19-11+/t14-/m0/s1
InChIKeyNHQDSJORBFYHFI-YRIIZNAFSA-N
XLogP2.01
TPSA110.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-5-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
CID 11337162
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-3-ylpent-4-ynoate;hydrochloride
CID 11313828
methyl (2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-5-phenylpent-4-ynoate
CID 175252528
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[6-[(2,2,2-trifluoroacetyl)amino]-3-pyridinyl]pent-4-ynoate
CID 91571702
dimethyl (E)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-enedioate
CID 10717511
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,4,6-trimethylphenoxy)propanoate
CID 58592000
methyl (2S)-5-cyclopenta-2,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 141494210
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]propanoate
CID 10830617
methyl (2R)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135055605
methyl (2S)-4-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 15234707
methyl (2S)-3-(4-hydroxy-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68762614
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methyl-2-pyridinyl)propanoate
CID 118017216

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-[6-[(E)-hydroxyiminomethyl]-5-methyl-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate?
The IUPAC name of methyl (2S)-5-[6-[(E)-hydroxyiminomethyl]-5-methyl-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate (CID 138580160) is methyl (2S)-5-[6-[(E)-hydroxyiminomethyl]-5-methyl-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate.
What is the SMILES notation for methyl (2S)-5-[6-[(E)-hydroxyiminomethyl]-5-methyl-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate?
The canonical SMILES for methyl (2S)-5-[6-[(E)-hydroxyiminomethyl]-5-methyl-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate is COC(=O)[C@H](CC#Cc1ccc(C)c(/C=N/O)n1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-5-[6-[(E)-hydroxyiminomethyl]-5-methyl-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate?
The InChIKey is NHQDSJORBFYHFI-YRIIZNAFSA-N. The full InChI is InChI=1S/C18H23N3O5/c1-12-9-10-13(20-15(12)11-19-24)7-6-8-14(16(22)25-5)21-17(23)26-18(2,3)4/h9-11,14,24H,8H2,1-5H3,(H,21,23)/b19-11+/t14-/m0/s1.
What are the key properties of methyl (2S)-5-[6-[(E)-hydroxyiminomethyl]-5-methyl-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate?
methyl (2S)-5-[6-[(E)-hydroxyiminomethyl]-5-methyl-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate has a molecular weight of 361.40 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-5-[6-[(E)-hydroxyiminomethyl]-5-methyl-2-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate is sourced from PubChem (CID 138580160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).