(2S)-2-[[(Z)-1-benzoyloxyethoxydiazenyl]-methylamino]propanoic acid

C13H17N3O5 — CID 140631513

IUPAC(2S)-2-[[(Z)-1-benzoyloxyethoxydiazenyl]-methylamino]propanoic acid
SMILESCC(O/N=N\N(C)[C@@H](C)C(=O)O)OC(=O)c1ccccc1
InChIInChI=1S/C13H17N3O5/c1-9(12(17)18)16(3)14-15-21-10(2)20-13(19)11-7-5-4-6-8-11/h4-10H,1-3H3,(H,17,18)/b15-14-/t9-,10?/m0/s1
InChIKeyPFNRKRWOYPXSPH-QMAVRQJKSA-N
MW295.30 g/mol
LogP1.89
Rot. Bonds7

About (2S)-2-[[(Z)-1-benzoyloxyethoxydiazenyl]-methylamino]propanoic acid

(2S)-2-[[(Z)-1-benzoyloxyethoxydiazenyl]-methylamino]propanoic acid (PubChem CID 140631513) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is (2S)-2-[[(Z)-1-benzoyloxyethoxydiazenyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(Z)-1-benzoyloxyethoxydiazenyl]-methylamino]propanoic acid
PubChem CID140631513
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name(2S)-2-[[(Z)-1-benzoyloxyethoxydiazenyl]-methylamino]propanoic acid
SMILESCC(O/N=N\N(C)[C@@H](C)C(=O)O)OC(=O)c1ccccc1
InChIInChI=1S/C13H17N3O5/c1-9(12(17)18)16(3)14-15-21-10(2)20-13(19)11-7-5-4-6-8-11/h4-10H,1-3H3,(H,17,18)/b15-14-/t9-,10?/m0/s1
InChIKeyPFNRKRWOYPXSPH-QMAVRQJKSA-N
XLogP1.89
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[benzoyloxycarbonyl(methyl)amino]propanoic acid
CID 87701580
1-benzoyloxyethyl 4-hydroxybenzoate
CID 22257585
1-phenylmethoxyethyl benzoate
CID 147024135
2-benzoyloxy-3-(dimethylaminooxy)butanedioic acid
CID 174297742
1-phenylethyl benzoate
CID 174857426
1-[1-(1-ethoxyethoxy)ethoxy]ethyl benzoate
CID 175094889
1,1,1-trichloropropan-2-yl benzoate
CID 569862
[(2S)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] benzoate
CID 6949803
propan-2-yl 4-phenyldiazenylbenzoate
CID 89049072
propan-2-yl 4-benzoyloxybenzoate
CID 17160844
2-benzoyloxy-2-chloroacetic acid
CID 173354746
iron;2-oxopropanoyl benzoate
CID 174449626

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(Z)-1-benzoyloxyethoxydiazenyl]-methylamino]propanoic acid?
The IUPAC name of (2S)-2-[[(Z)-1-benzoyloxyethoxydiazenyl]-methylamino]propanoic acid (CID 140631513) is (2S)-2-[[(Z)-1-benzoyloxyethoxydiazenyl]-methylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(Z)-1-benzoyloxyethoxydiazenyl]-methylamino]propanoic acid?
The canonical SMILES for (2S)-2-[[(Z)-1-benzoyloxyethoxydiazenyl]-methylamino]propanoic acid is CC(O/N=N\N(C)[C@@H](C)C(=O)O)OC(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[[(Z)-1-benzoyloxyethoxydiazenyl]-methylamino]propanoic acid?
The InChIKey is PFNRKRWOYPXSPH-QMAVRQJKSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-9(12(17)18)16(3)14-15-21-10(2)20-13(19)11-7-5-4-6-8-11/h4-10H,1-3H3,(H,17,18)/b15-14-/t9-,10?/m0/s1.
What are the key properties of (2S)-2-[[(Z)-1-benzoyloxyethoxydiazenyl]-methylamino]propanoic acid?
(2S)-2-[[(Z)-1-benzoyloxyethoxydiazenyl]-methylamino]propanoic acid has a molecular weight of 295.30 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(Z)-1-benzoyloxyethoxydiazenyl]-methylamino]propanoic acid is sourced from PubChem (CID 140631513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).