(Z)-[2-carboxy-2-(phenylmethoxycarbonylamino)ethyl]-hydroxyimino-oxidoazanium

C11H13N3O6 — CID 137273007

IUPAC(Z)-[2-carboxy-2-(phenylmethoxycarbonylamino)ethyl]-hydroxyimino-oxidoazanium
SMILESO=C(NC(C/[N+]([O-])=N/O)C(=O)O)OCc1ccccc1
InChIInChI=1S/C11H13N3O6/c15-10(16)9(6-14(19)13-18)12-11(17)20-7-8-4-2-1-3-5-8/h1-5,9,18H,6-7H2,(H,12,17)(H,15,16)/b14-13-
InChIKeyKARJEHRTUNKIFV-YPKPFQOOSA-N
MW283.24 g/mol
LogP0.72
Rot. Bonds6

About (Z)-[2-carboxy-2-(phenylmethoxycarbonylamino)ethyl]-hydroxyimino-oxidoazanium

(Z)-[2-carboxy-2-(phenylmethoxycarbonylamino)ethyl]-hydroxyimino-oxidoazanium (PubChem CID 137273007) has the molecular formula C11H13N3O6 and a molecular weight of 283.24 g/mol. Its IUPAC name is (Z)-[2-carboxy-2-(phenylmethoxycarbonylamino)ethyl]-hydroxyimino-oxidoazanium.

Molecular Properties

Compound Name(Z)-[2-carboxy-2-(phenylmethoxycarbonylamino)ethyl]-hydroxyimino-oxidoazanium
PubChem CID137273007
Molecular FormulaC11H13N3O6
Molecular Weight283.24 g/mol
Exact Mass283.08
IUPAC Name(Z)-[2-carboxy-2-(phenylmethoxycarbonylamino)ethyl]-hydroxyimino-oxidoazanium
SMILESO=C(NC(C/[N+]([O-])=N/O)C(=O)O)OCc1ccccc1
InChIInChI=1S/C11H13N3O6/c15-10(16)9(6-14(19)13-18)12-11(17)20-7-8-4-2-1-3-5-8/h1-5,9,18H,6-7H2,(H,12,17)(H,15,16)/b14-13-
InChIKeyKARJEHRTUNKIFV-YPKPFQOOSA-N
XLogP0.72
TPSA134.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 50.72
H-Bond Donors ≤ 53
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-iodo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18788291
(2S)-2-(phenylmethoxycarbonylamino)hex-5-ynoic acid
CID 66519993
(2S)-4-aminooxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 165477509
5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 14075005
(2S)-4-acetamido-2-(phenylmethoxycarbonylamino)butanoic acid
CID 135375186
4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 66926655
(2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 143421754
5-fluoro-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 18466026
sodium;(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid;hydride
CID 173433388
(2S)-2-(phenylmethoxycarbonylamino)hex-5-enoic acid
CID 11311574
(2R)-3-(benzylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 91872599
(2R)-3-cyano-2-(phenylmethoxycarbonylamino)propanoic acid
CID 12771374

Frequently Asked Questions

What is the IUPAC name of (Z)-[2-carboxy-2-(phenylmethoxycarbonylamino)ethyl]-hydroxyimino-oxidoazanium?
The IUPAC name of (Z)-[2-carboxy-2-(phenylmethoxycarbonylamino)ethyl]-hydroxyimino-oxidoazanium (CID 137273007) is (Z)-[2-carboxy-2-(phenylmethoxycarbonylamino)ethyl]-hydroxyimino-oxidoazanium.
What is the SMILES notation for (Z)-[2-carboxy-2-(phenylmethoxycarbonylamino)ethyl]-hydroxyimino-oxidoazanium?
The canonical SMILES for (Z)-[2-carboxy-2-(phenylmethoxycarbonylamino)ethyl]-hydroxyimino-oxidoazanium is O=C(NC(C/[N+]([O-])=N/O)C(=O)O)OCc1ccccc1.
What is the InChIKey of (Z)-[2-carboxy-2-(phenylmethoxycarbonylamino)ethyl]-hydroxyimino-oxidoazanium?
The InChIKey is KARJEHRTUNKIFV-YPKPFQOOSA-N. The full InChI is InChI=1S/C11H13N3O6/c15-10(16)9(6-14(19)13-18)12-11(17)20-7-8-4-2-1-3-5-8/h1-5,9,18H,6-7H2,(H,12,17)(H,15,16)/b14-13-.
What are the key properties of (Z)-[2-carboxy-2-(phenylmethoxycarbonylamino)ethyl]-hydroxyimino-oxidoazanium?
(Z)-[2-carboxy-2-(phenylmethoxycarbonylamino)ethyl]-hydroxyimino-oxidoazanium has a molecular weight of 283.24 g/mol, XLogP of 0.72, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[2-carboxy-2-(phenylmethoxycarbonylamino)ethyl]-hydroxyimino-oxidoazanium is sourced from PubChem (CID 137273007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).