5-diazo-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid;N,N-diethylethanamine

C19H28N4O5 — CID 173253616

IUPAC5-diazo-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid;N,N-diethylethanamine
SMILESCCN(CC)CC.[N-]=[N+]=CC(=O)C(CC(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C13H13N3O5.C6H15N/c14-15-7-11(17)10(6-12(18)19)16-13(20)21-8-9-4-2-1-3-5-9;1-4-7(5-2)6-3/h1-5,7,10H,6,8H2,(H,16,20)(H,18,19);4-6H2,1-3H3
InChIKeyAZSYDHICQKCKJV-UHFFFAOYSA-N
MW392.46 g/mol
LogP1.97
Rot. Bonds10

About 5-diazo-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid;N,N-diethylethanamine

5-diazo-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid;N,N-diethylethanamine (PubChem CID 173253616) has the molecular formula C19H28N4O5 and a molecular weight of 392.46 g/mol. Its IUPAC name is 5-diazo-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid;N,N-diethylethanamine.

Molecular Properties

Compound Name5-diazo-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid;N,N-diethylethanamine
PubChem CID173253616
Molecular FormulaC19H28N4O5
Molecular Weight392.46 g/mol
Exact Mass392.21
IUPAC Name5-diazo-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid;N,N-diethylethanamine
SMILESCCN(CC)CC.[N-]=[N+]=CC(=O)C(CC(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C13H13N3O5.C6H15N/c14-15-7-11(17)10(6-12(18)19)16-13(20)21-8-9-4-2-1-3-5-9;1-4-7(5-2)6-3/h1-5,7,10H,6,8H2,(H,16,20)(H,18,19);4-6H2,1-3H3
InChIKeyAZSYDHICQKCKJV-UHFFFAOYSA-N
XLogP1.97
TPSA132.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 51.97
H-Bond Donors ≤ 52
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 N-[(2R)-1-[[(2S)-4-diazo-3-oxo-1-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 32952649
4-[methoxy(methyl)amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 22134570
benzyl N-[(2R)-1-[[(2S)-5-diazo-3,4-dioxo-1-phenylpentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 137068048
benzyl N-[(2S)-4-amino-1-(dimethylamino)-1,4-dioxobutan-2-yl]carbamate
CID 102329953
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400
4-(2-methylpropoxy)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid;hydrate
CID 138472794
5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 70083852
(3S)-4-[[(1R)-1-carboxyethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 70372183
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
4-hexadecoxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 71336674
diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 10871014
(3S,4S)-1-diazo-4-methyl-3-phenylmethoxyhexan-2-one
CID 102020012

Frequently Asked Questions

What is the IUPAC name of 5-diazo-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid;N,N-diethylethanamine?
The IUPAC name of 5-diazo-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid;N,N-diethylethanamine (CID 173253616) is 5-diazo-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid;N,N-diethylethanamine.
What is the SMILES notation for 5-diazo-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid;N,N-diethylethanamine?
The canonical SMILES for 5-diazo-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid;N,N-diethylethanamine is CCN(CC)CC.[N-]=[N+]=CC(=O)C(CC(=O)O)NC(=O)OCc1ccccc1.
What is the InChIKey of 5-diazo-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid;N,N-diethylethanamine?
The InChIKey is AZSYDHICQKCKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5.C6H15N/c14-15-7-11(17)10(6-12(18)19)16-13(20)21-8-9-4-2-1-3-5-9;1-4-7(5-2)6-3/h1-5,7,10H,6,8H2,(H,16,20)(H,18,19);4-6H2,1-3H3.
What are the key properties of 5-diazo-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid;N,N-diethylethanamine?
5-diazo-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid;N,N-diethylethanamine has a molecular weight of 392.46 g/mol, XLogP of 1.97, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-diazo-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid;N,N-diethylethanamine is sourced from PubChem (CID 173253616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).