(2S)-2-azaniumyloxy-4-phenylbutanoate;hydrobromide

C10H14BrNO3 — CID 170845496

IUPAC(2S)-2-azaniumyloxy-4-phenylbutanoate;hydrobromide
SMILESBr.[NH3+]O[C@@H](CCc1ccccc1)C(=O)[O-]
InChIInChI=1S/C10H13NO3.BrH/c11-14-9(10(12)13)7-6-8-4-2-1-3-5-8;/h1-5,9H,6-7H2,11H3;1H/t9-;/m0./s1
InChIKeyFFXCBMBJMQNDTI-FVGYRXGTSA-N
MW276.13 g/mol
LogP-0.51
Rot. Bonds5

About (2S)-2-azaniumyloxy-4-phenylbutanoate;hydrobromide

(2S)-2-azaniumyloxy-4-phenylbutanoate;hydrobromide (PubChem CID 170845496) has the molecular formula C10H14BrNO3 and a molecular weight of 276.13 g/mol. Its IUPAC name is (2S)-2-azaniumyloxy-4-phenylbutanoate;hydrobromide.

Molecular Properties

Compound Name(2S)-2-azaniumyloxy-4-phenylbutanoate;hydrobromide
PubChem CID170845496
Molecular FormulaC10H14BrNO3
Molecular Weight276.13 g/mol
Exact Mass275.02
IUPAC Name(2S)-2-azaniumyloxy-4-phenylbutanoate;hydrobromide
SMILESBr.[NH3+]O[C@@H](CCc1ccccc1)C(=O)[O-]
InChIInChI=1S/C10H13NO3.BrH/c11-14-9(10(12)13)7-6-8-4-2-1-3-5-8;/h1-5,9H,6-7H2,11H3;1H/t9-;/m0./s1
InChIKeyFFXCBMBJMQNDTI-FVGYRXGTSA-N
XLogP-0.51
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.13
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-phenylethyl)propanedioate
CID 21465102
(2R)-2-azaniumyl-5-phenylpentanoate
CID 6993755
2-(2-aminoethoxy)-4-phenylbutanoic acid
CID 82352626
(2S)-2-acetamido-4-phenylbutanoate
CID 86308206
(2S)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoate
CID 7010615
(4-oxo-1-phenylhexan-3-yl) acetate
CID 71337403
2-(2-benzoylphenoxy)-4-phenylbutanoic acid
CID 59214948
4-oxo-4-[[(2S)-4-phenylbutan-2-yl]amino]butanoate
CID 2223864
(2S)-2-azaniumyl-3-phenylpropanoate
CID 6925665
3,5-dichloro-1,7-diphenylheptan-4-one
CID 56634500
lithium 4-phenylbutanoate
CID 50923149
calcium bis(4-phenylbutanoate)
CID 11187721

Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyloxy-4-phenylbutanoate;hydrobromide?
The IUPAC name of (2S)-2-azaniumyloxy-4-phenylbutanoate;hydrobromide (CID 170845496) is (2S)-2-azaniumyloxy-4-phenylbutanoate;hydrobromide.
What is the SMILES notation for (2S)-2-azaniumyloxy-4-phenylbutanoate;hydrobromide?
The canonical SMILES for (2S)-2-azaniumyloxy-4-phenylbutanoate;hydrobromide is Br.[NH3+]O[C@@H](CCc1ccccc1)C(=O)[O-].
What is the InChIKey of (2S)-2-azaniumyloxy-4-phenylbutanoate;hydrobromide?
The InChIKey is FFXCBMBJMQNDTI-FVGYRXGTSA-N. The full InChI is InChI=1S/C10H13NO3.BrH/c11-14-9(10(12)13)7-6-8-4-2-1-3-5-8;/h1-5,9H,6-7H2,11H3;1H/t9-;/m0./s1.
What are the key properties of (2S)-2-azaniumyloxy-4-phenylbutanoate;hydrobromide?
(2S)-2-azaniumyloxy-4-phenylbutanoate;hydrobromide has a molecular weight of 276.13 g/mol, XLogP of -0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyloxy-4-phenylbutanoate;hydrobromide is sourced from PubChem (CID 170845496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).