benzyl (2S)-6-diazo-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate

C17H21N3O5 — CID 170443831

IUPACbenzyl (2S)-6-diazo-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate
SMILESCO[C@H](C)C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)OCc1ccccc1
InChIInChI=1S/C17H21N3O5/c1-12(24-2)16(22)20-15(9-8-14(21)10-19-18)17(23)25-11-13-6-4-3-5-7-13/h3-7,10,12,15H,8-9,11H2,1-2H3,(H,20,22)/t12-,15+/m1/s1
InChIKeyMPGNWQNZWRMISN-DOMZBBRYSA-N
MW347.37 g/mol
LogP0.90
Rot. Bonds10

About benzyl (2S)-6-diazo-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate

benzyl (2S)-6-diazo-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate (PubChem CID 170443831) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is benzyl (2S)-6-diazo-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate.

Molecular Properties

Compound Namebenzyl (2S)-6-diazo-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate
PubChem CID170443831
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC Namebenzyl (2S)-6-diazo-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate
SMILESCO[C@H](C)C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)OCc1ccccc1
InChIInChI=1S/C17H21N3O5/c1-12(24-2)16(22)20-15(9-8-14(21)10-19-18)17(23)25-11-13-6-4-3-5-7-13/h3-7,10,12,15H,8-9,11H2,1-2H3,(H,20,22)/t12-,15+/m1/s1
InChIKeyMPGNWQNZWRMISN-DOMZBBRYSA-N
XLogP0.90
TPSA118.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 50.90
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

6-diazo-2-[(2-methoxy-3-phenylpropanoyl)amino]-5-oxohexanoic acid
CID 170437239
1,1,2,2,2-pentadeuterioethyl (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 170532483
6-diazo-2-(2-methoxypropanoylamino)-5-oxohexanethioic S-acid
CID 170436878
2-(ethylamino)ethyl (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 170443912
[(1S)-1-cyanoethyl] (2S)-6-diazo-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 170443886
(4,4,4-trifluoro-2-methylbutan-2-yl) (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 170443857
dibenzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]pentanedioate;hydrochloride
CID 67676281
methyl (2S)-6-diazo-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-5-oxohexanoate
CID 170443969
(2S)-6-diazo-2-[[(2S)-3-(4-hydroxyphenyl)-2-propan-2-yloxypropanoyl]amino]-5-oxohexanoic acid
CID 170436681
propan-2-yl (2S)-6-diazo-2-[[(2R)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoate
CID 170443707
benzyl (2S)-2-acetamido-5-amino-5-oxopentanoate
CID 14420417
(2S)-6-diazo-2-[[(2S)-2-methoxy-2-pyridin-2-ylacetyl]amino]-5-oxohexanoic acid
CID 170436719

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-6-diazo-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate?
The IUPAC name of benzyl (2S)-6-diazo-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate (CID 170443831) is benzyl (2S)-6-diazo-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate.
What is the SMILES notation for benzyl (2S)-6-diazo-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate?
The canonical SMILES for benzyl (2S)-6-diazo-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate is CO[C@H](C)C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-6-diazo-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate?
The InChIKey is MPGNWQNZWRMISN-DOMZBBRYSA-N. The full InChI is InChI=1S/C17H21N3O5/c1-12(24-2)16(22)20-15(9-8-14(21)10-19-18)17(23)25-11-13-6-4-3-5-7-13/h3-7,10,12,15H,8-9,11H2,1-2H3,(H,20,22)/t12-,15+/m1/s1.
What are the key properties of benzyl (2S)-6-diazo-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate?
benzyl (2S)-6-diazo-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate has a molecular weight of 347.37 g/mol, XLogP of 0.90, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-6-diazo-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate is sourced from PubChem (CID 170443831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).