methyl (2S)-2-[(2-diazo-3-methoxy-3-oxopropanoyl)amino]-3-methylbutanoate

C10H15N3O5 — CID 101077218

IUPACmethyl (2S)-2-[(2-diazo-3-methoxy-3-oxopropanoyl)amino]-3-methylbutanoate
SMILESCOC(=O)C(=[N+]=[N-])C(=O)N[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C10H15N3O5/c1-5(2)6(9(15)17-3)12-8(14)7(13-11)10(16)18-4/h5-6H,1-4H3,(H,12,14)/t6-/m0/s1
InChIKeyCCGCWHBBYVYLAF-LURJTMIESA-N
MW257.25 g/mol
LogP-0.86
Rot. Bonds5

About methyl (2S)-2-[(2-diazo-3-methoxy-3-oxopropanoyl)amino]-3-methylbutanoate

methyl (2S)-2-[(2-diazo-3-methoxy-3-oxopropanoyl)amino]-3-methylbutanoate (PubChem CID 101077218) has the molecular formula C10H15N3O5 and a molecular weight of 257.25 g/mol. Its IUPAC name is methyl (2S)-2-[(2-diazo-3-methoxy-3-oxopropanoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-diazo-3-methoxy-3-oxopropanoyl)amino]-3-methylbutanoate
PubChem CID101077218
Molecular FormulaC10H15N3O5
Molecular Weight257.25 g/mol
Exact Mass257.10
IUPAC Namemethyl (2S)-2-[(2-diazo-3-methoxy-3-oxopropanoyl)amino]-3-methylbutanoate
SMILESCOC(=O)C(=[N+]=[N-])C(=O)N[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C10H15N3O5/c1-5(2)6(9(15)17-3)12-8(14)7(13-11)10(16)18-4/h5-6H,1-4H3,(H,12,14)/t6-/m0/s1
InChIKeyCCGCWHBBYVYLAF-LURJTMIESA-N
XLogP-0.86
TPSA118.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 5-0.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-diazo-3-methoxy-3-oxopropanoyl)amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[(2-diazo-3-methoxy-3-oxopropanoyl)amino]-3-methylbutanoate (CID 101077218) is methyl (2S)-2-[(2-diazo-3-methoxy-3-oxopropanoyl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(2-diazo-3-methoxy-3-oxopropanoyl)amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[(2-diazo-3-methoxy-3-oxopropanoyl)amino]-3-methylbutanoate is COC(=O)C(=[N+]=[N-])C(=O)N[C@H](C(=O)OC)C(C)C.
What is the InChIKey of methyl (2S)-2-[(2-diazo-3-methoxy-3-oxopropanoyl)amino]-3-methylbutanoate?
The InChIKey is CCGCWHBBYVYLAF-LURJTMIESA-N. The full InChI is InChI=1S/C10H15N3O5/c1-5(2)6(9(15)17-3)12-8(14)7(13-11)10(16)18-4/h5-6H,1-4H3,(H,12,14)/t6-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-diazo-3-methoxy-3-oxopropanoyl)amino]-3-methylbutanoate?
methyl (2S)-2-[(2-diazo-3-methoxy-3-oxopropanoyl)amino]-3-methylbutanoate has a molecular weight of 257.25 g/mol, XLogP of -0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-diazo-3-methoxy-3-oxopropanoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 101077218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).