[(3S)-3-amino-3-carboxypropyl]-hydroxyimino-oxidoazanium

C4H9N3O4 — CID 136888546

IUPAC[(3S)-3-amino-3-carboxypropyl]-hydroxyimino-oxidoazanium
SMILESN[C@@H](CC[N+]([O-])=NO)C(=O)O
InChIInChI=1S/C4H9N3O4/c5-3(4(8)9)1-2-7(11)6-10/h3,10H,1-2,5H2,(H,8,9)/t3-/m0/s1
InChIKeyRMTXCTHJOJRMCZ-VKHMYHEASA-N
MW163.13 g/mol
LogP-0.86
Rot. Bonds4

About [(3S)-3-amino-3-carboxypropyl]-hydroxyimino-oxidoazanium

[(3S)-3-amino-3-carboxypropyl]-hydroxyimino-oxidoazanium (PubChem CID 136888546) has the molecular formula C4H9N3O4 and a molecular weight of 163.13 g/mol. Its IUPAC name is [(3S)-3-amino-3-carboxypropyl]-hydroxyimino-oxidoazanium.

Molecular Properties

Compound Name[(3S)-3-amino-3-carboxypropyl]-hydroxyimino-oxidoazanium
PubChem CID136888546
Molecular FormulaC4H9N3O4
Molecular Weight163.13 g/mol
Exact Mass163.06
IUPAC Name[(3S)-3-amino-3-carboxypropyl]-hydroxyimino-oxidoazanium
SMILESN[C@@H](CC[N+]([O-])=NO)C(=O)O
InChIInChI=1S/C4H9N3O4/c5-3(4(8)9)1-2-7(11)6-10/h3,10H,1-2,5H2,(H,8,9)/t3-/m0/s1
InChIKeyRMTXCTHJOJRMCZ-VKHMYHEASA-N
XLogP-0.86
TPSA121.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.13
LogP ≤ 5-0.86
H-Bond Donors ≤ 53
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-amino-3-carboxypropyl]-hydroxyimino-oxidoazanium?
The IUPAC name of [(3S)-3-amino-3-carboxypropyl]-hydroxyimino-oxidoazanium (CID 136888546) is [(3S)-3-amino-3-carboxypropyl]-hydroxyimino-oxidoazanium.
What is the SMILES notation for [(3S)-3-amino-3-carboxypropyl]-hydroxyimino-oxidoazanium?
The canonical SMILES for [(3S)-3-amino-3-carboxypropyl]-hydroxyimino-oxidoazanium is N[C@@H](CC[N+]([O-])=NO)C(=O)O.
What is the InChIKey of [(3S)-3-amino-3-carboxypropyl]-hydroxyimino-oxidoazanium?
The InChIKey is RMTXCTHJOJRMCZ-VKHMYHEASA-N. The full InChI is InChI=1S/C4H9N3O4/c5-3(4(8)9)1-2-7(11)6-10/h3,10H,1-2,5H2,(H,8,9)/t3-/m0/s1.
What are the key properties of [(3S)-3-amino-3-carboxypropyl]-hydroxyimino-oxidoazanium?
[(3S)-3-amino-3-carboxypropyl]-hydroxyimino-oxidoazanium has a molecular weight of 163.13 g/mol, XLogP of -0.86, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-amino-3-carboxypropyl]-hydroxyimino-oxidoazanium is sourced from PubChem (CID 136888546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).