methyl (2S)-6-diazo-2-[[(2S)-2-methoxy-2-phenylacetyl]amino]-5-oxohexanoate

C16H19N3O5 — CID 170443977

IUPACmethyl (2S)-6-diazo-2-[[(2S)-2-methoxy-2-phenylacetyl]amino]-5-oxohexanoate
SMILESCOC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)[C@@H](OC)c1ccccc1
InChIInChI=1S/C16H19N3O5/c1-23-14(11-6-4-3-5-7-11)15(21)19-13(16(22)24-2)9-8-12(20)10-18-17/h3-7,10,13-14H,8-9H2,1-2H3,(H,19,21)/t13-,14-/m0/s1
InChIKeyIGYPQSZUFRPORF-KBPBESRZSA-N
MW333.34 g/mol
LogP0.68
Rot. Bonds9

About methyl (2S)-6-diazo-2-[[(2S)-2-methoxy-2-phenylacetyl]amino]-5-oxohexanoate

methyl (2S)-6-diazo-2-[[(2S)-2-methoxy-2-phenylacetyl]amino]-5-oxohexanoate (PubChem CID 170443977) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is methyl (2S)-6-diazo-2-[[(2S)-2-methoxy-2-phenylacetyl]amino]-5-oxohexanoate.

Molecular Properties

Compound Namemethyl (2S)-6-diazo-2-[[(2S)-2-methoxy-2-phenylacetyl]amino]-5-oxohexanoate
PubChem CID170443977
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Namemethyl (2S)-6-diazo-2-[[(2S)-2-methoxy-2-phenylacetyl]amino]-5-oxohexanoate
SMILESCOC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)[C@@H](OC)c1ccccc1
InChIInChI=1S/C16H19N3O5/c1-23-14(11-6-4-3-5-7-11)15(21)19-13(16(22)24-2)9-8-12(20)10-18-17/h3-7,10,13-14H,8-9H2,1-2H3,(H,19,21)/t13-,14-/m0/s1
InChIKeyIGYPQSZUFRPORF-KBPBESRZSA-N
XLogP0.68
TPSA118.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

benzyl (2S)-6-diazo-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 170443831
(2S)-6-diazo-2-[[(2S)-2-methoxy-2-pyridin-2-ylacetyl]amino]-5-oxohexanoic acid
CID 170436719
(2S)-6-diazo-2-[[(2S)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoic acid
CID 170437013
(2S)-6-diazo-2-[[(2S)-2-(furan-2-yl)-2-methoxyacetyl]amino]-5-oxohexanoic acid
CID 170436848
propan-2-yl (2S)-6-diazo-2-[[(2R)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoate
CID 170443707
methyl (2S)-6-diazo-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-5-oxohexanoate
CID 170443969
6-diazo-2-[(2-methoxy-3-phenylpropanoyl)amino]-5-oxohexanoic acid
CID 170437239
methyl (2S)-6-diazo-2-[[(2S)-2-methylsulfinylpropanoyl]amino]-5-oxohexanoate
CID 170532620
propan-2-yl (2S)-6-diazo-2-[[(2S)-2-methoxy-2-(5-methoxy-3-pyridinyl)acetyl]amino]-5-oxohexanoate
CID 170443788
3-diazo-1-methoxy-1-phenylpropan-2-one
CID 86139518
6-diazo-2-[[2-(1H-imidazol-2-yl)-2-methoxyacetyl]amino]-5-oxohexanoic acid
CID 170436873
2-methoxyethyl (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 170443905

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-diazo-2-[[(2S)-2-methoxy-2-phenylacetyl]amino]-5-oxohexanoate?
The IUPAC name of methyl (2S)-6-diazo-2-[[(2S)-2-methoxy-2-phenylacetyl]amino]-5-oxohexanoate (CID 170443977) is methyl (2S)-6-diazo-2-[[(2S)-2-methoxy-2-phenylacetyl]amino]-5-oxohexanoate.
What is the SMILES notation for methyl (2S)-6-diazo-2-[[(2S)-2-methoxy-2-phenylacetyl]amino]-5-oxohexanoate?
The canonical SMILES for methyl (2S)-6-diazo-2-[[(2S)-2-methoxy-2-phenylacetyl]amino]-5-oxohexanoate is COC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)[C@@H](OC)c1ccccc1.
What is the InChIKey of methyl (2S)-6-diazo-2-[[(2S)-2-methoxy-2-phenylacetyl]amino]-5-oxohexanoate?
The InChIKey is IGYPQSZUFRPORF-KBPBESRZSA-N. The full InChI is InChI=1S/C16H19N3O5/c1-23-14(11-6-4-3-5-7-11)15(21)19-13(16(22)24-2)9-8-12(20)10-18-17/h3-7,10,13-14H,8-9H2,1-2H3,(H,19,21)/t13-,14-/m0/s1.
What are the key properties of methyl (2S)-6-diazo-2-[[(2S)-2-methoxy-2-phenylacetyl]amino]-5-oxohexanoate?
methyl (2S)-6-diazo-2-[[(2S)-2-methoxy-2-phenylacetyl]amino]-5-oxohexanoate has a molecular weight of 333.34 g/mol, XLogP of 0.68, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-diazo-2-[[(2S)-2-methoxy-2-phenylacetyl]amino]-5-oxohexanoate is sourced from PubChem (CID 170443977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).