(3S)-3-amino-4-oxo-4-phenacyloxybutanoic acid;hydrochloride

C12H14ClNO5 — CID 71351428

IUPAC(3S)-3-amino-4-oxo-4-phenacyloxybutanoic acid;hydrochloride
SMILESCl.N[C@@H](CC(=O)O)C(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C12H13NO5.ClH/c13-9(6-11(15)16)12(17)18-7-10(14)8-4-2-1-3-5-8;/h1-5,9H,6-7,13H2,(H,15,16);1H/t9-;/m0./s1
InChIKeyZDRBMFAAVVIRQH-FVGYRXGTSA-N
MW287.70 g/mol
LogP0.64
Rot. Bonds6

About (3S)-3-amino-4-oxo-4-phenacyloxybutanoic acid;hydrochloride

(3S)-3-amino-4-oxo-4-phenacyloxybutanoic acid;hydrochloride (PubChem CID 71351428) has the molecular formula C12H14ClNO5 and a molecular weight of 287.70 g/mol. Its IUPAC name is (3S)-3-amino-4-oxo-4-phenacyloxybutanoic acid;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-4-oxo-4-phenacyloxybutanoic acid;hydrochloride
PubChem CID71351428
Molecular FormulaC12H14ClNO5
Molecular Weight287.70 g/mol
Exact Mass287.06
IUPAC Name(3S)-3-amino-4-oxo-4-phenacyloxybutanoic acid;hydrochloride
SMILESCl.N[C@@H](CC(=O)O)C(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C12H13NO5.ClH/c13-9(6-11(15)16)12(17)18-7-10(14)8-4-2-1-3-5-8;/h1-5,9H,6-7,13H2,(H,15,16);1H/t9-;/m0./s1
InChIKeyZDRBMFAAVVIRQH-FVGYRXGTSA-N
XLogP0.64
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.70
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-amino-4-oxo-4-phenacyloxybutanoic acid
CID 15736548
3-amino-4-oxo-4-phenacyloxybutanoic acid
CID 71344566
phenacyl 2,2-diphenylacetate
CID 597416
phenacyl 2-propylpentanoate
CID 3018234
2-phenacyloxy-1-phenylethanone
CID 12781821
[2-(4-fluorophenyl)-2-oxoethyl] 2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate
CID 3904587
[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-anilino-4-oxo-4-phenylbutanoate
CID 41039145
phenacyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate
CID 70089794
phenacyl 2-sulfanylbenzoate
CID 135032600
O-phenacyl N,N-dimethylcarbamothioate
CID 88793573
phenacyl 4-aminobenzoate
CID 781350
3-phenacyl-1,5-diphenylpentane-1,5-dione
CID 10547136

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-oxo-4-phenacyloxybutanoic acid;hydrochloride?
The IUPAC name of (3S)-3-amino-4-oxo-4-phenacyloxybutanoic acid;hydrochloride (CID 71351428) is (3S)-3-amino-4-oxo-4-phenacyloxybutanoic acid;hydrochloride.
What is the SMILES notation for (3S)-3-amino-4-oxo-4-phenacyloxybutanoic acid;hydrochloride?
The canonical SMILES for (3S)-3-amino-4-oxo-4-phenacyloxybutanoic acid;hydrochloride is Cl.N[C@@H](CC(=O)O)C(=O)OCC(=O)c1ccccc1.
What is the InChIKey of (3S)-3-amino-4-oxo-4-phenacyloxybutanoic acid;hydrochloride?
The InChIKey is ZDRBMFAAVVIRQH-FVGYRXGTSA-N. The full InChI is InChI=1S/C12H13NO5.ClH/c13-9(6-11(15)16)12(17)18-7-10(14)8-4-2-1-3-5-8;/h1-5,9H,6-7,13H2,(H,15,16);1H/t9-;/m0./s1.
What are the key properties of (3S)-3-amino-4-oxo-4-phenacyloxybutanoic acid;hydrochloride?
(3S)-3-amino-4-oxo-4-phenacyloxybutanoic acid;hydrochloride has a molecular weight of 287.70 g/mol, XLogP of 0.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-oxo-4-phenacyloxybutanoic acid;hydrochloride is sourced from PubChem (CID 71351428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).