propan-2-yl (2S)-6-diazo-2-[(3-methoxyoxolane-3-carbonyl)amino]-5-oxohexanoate

C15H23N3O6 — CID 170443611

IUPACpropan-2-yl (2S)-6-diazo-2-[(3-methoxyoxolane-3-carbonyl)amino]-5-oxohexanoate
SMILESCOC1(C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)OC(C)C)CCOC1
InChIInChI=1S/C15H23N3O6/c1-10(2)24-13(20)12(5-4-11(19)8-17-16)18-14(21)15(22-3)6-7-23-9-15/h8,10,12H,4-7,9H2,1-3H3,(H,18,21)/t12-,15?/m0/s1
InChIKeyURWSYELXAONATH-SFVWDYPZSA-N
MW341.36 g/mol
LogP-0.12
Rot. Bonds9

About propan-2-yl (2S)-6-diazo-2-[(3-methoxyoxolane-3-carbonyl)amino]-5-oxohexanoate

propan-2-yl (2S)-6-diazo-2-[(3-methoxyoxolane-3-carbonyl)amino]-5-oxohexanoate (PubChem CID 170443611) has the molecular formula C15H23N3O6 and a molecular weight of 341.36 g/mol. Its IUPAC name is propan-2-yl (2S)-6-diazo-2-[(3-methoxyoxolane-3-carbonyl)amino]-5-oxohexanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-6-diazo-2-[(3-methoxyoxolane-3-carbonyl)amino]-5-oxohexanoate
PubChem CID170443611
Molecular FormulaC15H23N3O6
Molecular Weight341.36 g/mol
Exact Mass341.16
IUPAC Namepropan-2-yl (2S)-6-diazo-2-[(3-methoxyoxolane-3-carbonyl)amino]-5-oxohexanoate
SMILESCOC1(C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)OC(C)C)CCOC1
InChIInChI=1S/C15H23N3O6/c1-10(2)24-13(20)12(5-4-11(19)8-17-16)18-14(21)15(22-3)6-7-23-9-15/h8,10,12H,4-7,9H2,1-3H3,(H,18,21)/t12-,15?/m0/s1
InChIKeyURWSYELXAONATH-SFVWDYPZSA-N
XLogP-0.12
TPSA127.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(2S)-6-diazo-2-[(1-methoxycyclobutanecarbonyl)amino]-5-oxohexanoic acid
CID 170437234
propan-2-yl (2S)-6-diazo-2-[(2-hydroxy-2-methylpropanoyl)amino]-5-oxohexanoate
CID 170443966
(2S)-6-diazo-2-[(1-methoxycyclohexanecarbonyl)amino]-5-oxohexanoic acid
CID 170436953
propan-2-yl (2S)-6-diazo-2-[[(3S)-oxane-3-carbonyl]amino]-5-oxohexanoate
CID 170443628
propan-2-yl (2S)-6-diazo-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-5-oxohexanoate
CID 170443645
propan-2-yl (2S)-6-diazo-5-oxo-2-[[(2S)-2-sulfanylpropanoyl]amino]hexanoate
CID 170532568
propan-2-yl (2S)-6-diazo-2-[[(2R,3S)-3-methoxy-2-methylbutanoyl]amino]-5-oxohexanoate
CID 170443655
propan-2-yl (2S)-6-diazo-2-[(3-methoxy-2-oxopropanoyl)amino]-5-oxohexanoate
CID 170443629
propan-2-yl (2S)-6-diazo-2-[[(2R)-oxane-2-carbonyl]amino]-5-oxohexanoate
CID 170443660
propan-2-yl (2S)-6-diazo-5-oxo-2-[[(2S)-oxolane-2-carbonyl]amino]hexanoate
CID 170443625
propan-2-yl (2S)-6-diazo-2-[[(2R)-2-methoxy-3-oxobutanoyl]amino]-5-oxohexanoate
CID 170443686
propan-2-yl (2S)-6-diazo-2-[[(2S,3R)-2-methoxy-3-methylpentanoyl]amino]-5-oxohexanoate
CID 170532363

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-6-diazo-2-[(3-methoxyoxolane-3-carbonyl)amino]-5-oxohexanoate?
The IUPAC name of propan-2-yl (2S)-6-diazo-2-[(3-methoxyoxolane-3-carbonyl)amino]-5-oxohexanoate (CID 170443611) is propan-2-yl (2S)-6-diazo-2-[(3-methoxyoxolane-3-carbonyl)amino]-5-oxohexanoate.
What is the SMILES notation for propan-2-yl (2S)-6-diazo-2-[(3-methoxyoxolane-3-carbonyl)amino]-5-oxohexanoate?
The canonical SMILES for propan-2-yl (2S)-6-diazo-2-[(3-methoxyoxolane-3-carbonyl)amino]-5-oxohexanoate is COC1(C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)OC(C)C)CCOC1.
What is the InChIKey of propan-2-yl (2S)-6-diazo-2-[(3-methoxyoxolane-3-carbonyl)amino]-5-oxohexanoate?
The InChIKey is URWSYELXAONATH-SFVWDYPZSA-N. The full InChI is InChI=1S/C15H23N3O6/c1-10(2)24-13(20)12(5-4-11(19)8-17-16)18-14(21)15(22-3)6-7-23-9-15/h8,10,12H,4-7,9H2,1-3H3,(H,18,21)/t12-,15?/m0/s1.
What are the key properties of propan-2-yl (2S)-6-diazo-2-[(3-methoxyoxolane-3-carbonyl)amino]-5-oxohexanoate?
propan-2-yl (2S)-6-diazo-2-[(3-methoxyoxolane-3-carbonyl)amino]-5-oxohexanoate has a molecular weight of 341.36 g/mol, XLogP of -0.12, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-6-diazo-2-[(3-methoxyoxolane-3-carbonyl)amino]-5-oxohexanoate is sourced from PubChem (CID 170443611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).