propyl (2S)-2-amino-6-diazo-5-oxohexanoate

C9H15N3O3 — CID 174905218

IUPACpropyl (2S)-2-amino-6-diazo-5-oxohexanoate
SMILESCCCOC(=O)[C@@H](N)CCC(=O)C=[N+]=[N-]
InChIInChI=1S/C9H15N3O3/c1-2-5-15-9(14)8(10)4-3-7(13)6-12-11/h6,8H,2-5,10H2,1H3/t8-/m0/s1
InChIKeyAPBFBPORVZNDCK-QMMMGPOBSA-N
MW213.24 g/mol
LogP-0.08
Rot. Bonds7

About propyl (2S)-2-amino-6-diazo-5-oxohexanoate

propyl (2S)-2-amino-6-diazo-5-oxohexanoate (PubChem CID 174905218) has the molecular formula C9H15N3O3 and a molecular weight of 213.24 g/mol. Its IUPAC name is propyl (2S)-2-amino-6-diazo-5-oxohexanoate.

Molecular Properties

Compound Namepropyl (2S)-2-amino-6-diazo-5-oxohexanoate
PubChem CID174905218
Molecular FormulaC9H15N3O3
Molecular Weight213.24 g/mol
Exact Mass213.11
IUPAC Namepropyl (2S)-2-amino-6-diazo-5-oxohexanoate
SMILESCCCOC(=O)[C@@H](N)CCC(=O)C=[N+]=[N-]
InChIInChI=1S/C9H15N3O3/c1-2-5-15-9(14)8(10)4-3-7(13)6-12-11/h6,8H,2-5,10H2,1H3/t8-/m0/s1
InChIKeyAPBFBPORVZNDCK-QMMMGPOBSA-N
XLogP-0.08
TPSA105.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

S-propan-2-yl (2S)-2-amino-6-diazo-5-oxohexanethioate
CID 170443420
ethyl 2-amino-6-imino-5-oxohexanoate
CID 135219340
ethyl (2S)-2-amino-6-imino-5-oxohexanoate
CID 126555769
ethyl (2S)-6-diazo-2-(methoxycarbonylamino)-5-oxohexanoate
CID 101102878
propan-2-yl (2S)-2-[[(2S)-2-[[(4S)-4-amino-5-oxo-5-propan-2-yloxypentanoyl]amino]-6-diazo-5-oxohexanoyl]amino]-6-diazo-5-oxohexanoate
CID 171550238
propyl (2R)-2-amino-3-hydroxypropanoate
CID 55281348
dibutyl (2S)-2-aminopentanedioate;hydrochloride
CID 13126106
2-methoxyethyl (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 170443905
propyl (2S)-2-amino-3-hydroxypropanoate;hydrochloride
CID 131729419
dioctadecyl 2-aminopentanedioate
CID 10078023
ditetradecyl 2-aminopentanedioate
CID 14459260
dipentyl (2S)-2-aminopentanedioate;hydrochloride
CID 139951057

Frequently Asked Questions

What is the IUPAC name of propyl (2S)-2-amino-6-diazo-5-oxohexanoate?
The IUPAC name of propyl (2S)-2-amino-6-diazo-5-oxohexanoate (CID 174905218) is propyl (2S)-2-amino-6-diazo-5-oxohexanoate.
What is the SMILES notation for propyl (2S)-2-amino-6-diazo-5-oxohexanoate?
The canonical SMILES for propyl (2S)-2-amino-6-diazo-5-oxohexanoate is CCCOC(=O)[C@@H](N)CCC(=O)C=[N+]=[N-].
What is the InChIKey of propyl (2S)-2-amino-6-diazo-5-oxohexanoate?
The InChIKey is APBFBPORVZNDCK-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H15N3O3/c1-2-5-15-9(14)8(10)4-3-7(13)6-12-11/h6,8H,2-5,10H2,1H3/t8-/m0/s1.
What are the key properties of propyl (2S)-2-amino-6-diazo-5-oxohexanoate?
propyl (2S)-2-amino-6-diazo-5-oxohexanoate has a molecular weight of 213.24 g/mol, XLogP of -0.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (2S)-2-amino-6-diazo-5-oxohexanoate is sourced from PubChem (CID 174905218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).