(3S)-3-amino-4-oxo-4-phenylmethoxybutanoate

C11H12NO4- — CID 51722874

IUPAC(3S)-3-amino-4-oxo-4-phenylmethoxybutanoate
SMILESN[C@@H](CC(=O)[O-])C(=O)OCc1ccccc1
InChIInChI=1S/C11H13NO4/c12-9(6-10(13)14)11(15)16-7-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)/p-1/t9-/m0/s1
InChIKeyNJSRYBIBUXBNSW-VIFPVBQESA-M
MW222.22 g/mol
LogP-0.80
Rot. Bonds5

About (3S)-3-amino-4-oxo-4-phenylmethoxybutanoate

(3S)-3-amino-4-oxo-4-phenylmethoxybutanoate (PubChem CID 51722874) has the molecular formula C11H12NO4- and a molecular weight of 222.22 g/mol. Its IUPAC name is (3S)-3-amino-4-oxo-4-phenylmethoxybutanoate.

Molecular Properties

Compound Name(3S)-3-amino-4-oxo-4-phenylmethoxybutanoate
PubChem CID51722874
Molecular FormulaC11H12NO4-
Molecular Weight222.22 g/mol
Exact Mass222.08
IUPAC Name(3S)-3-amino-4-oxo-4-phenylmethoxybutanoate
SMILESN[C@@H](CC(=O)[O-])C(=O)OCc1ccccc1
InChIInChI=1S/C11H13NO4/c12-9(6-10(13)14)11(15)16-7-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)/p-1/t9-/m0/s1
InChIKeyNJSRYBIBUXBNSW-VIFPVBQESA-M
XLogP-0.80
TPSA92.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 5-0.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-hydroxy-4-oxo-4-phenylmethoxybutanoate
CID 19803271
(4R)-4-amino-5-oxo-5-phenylmethoxypentanoate
CID 53249735
benzyl 2,3-diaminopropanoate
CID 19891176
benzyl (2R)-2-amino-3-iodopropanoate
CID 11623654
(6S)-2,6-diamino-7-oxo-7-phenylmethoxyheptanoic acid
CID 70487944
benzyl 2-amino-4-methylpentanoate;hydrochloride
CID 19885596
1-O-benzyl 4-O-prop-2-enyl (2R)-2-aminobutanedioate
CID 11780340
benzyl 2-amino-3-chloropropanoate;hydrochloride
CID 175069294
benzyl 2-amino-3-[(2-amino-3-oxo-3-phenylmethoxypropyl)amino]propanoate
CID 57084222
(2R)-2,5-diamino-6-oxo-6-phenylmethoxyhexanoic acid
CID 57323834
benzyl (2S)-2-amino-4-bromobutanoate
CID 67264849
(4S)-4-amino-5-oxo-5-phenylmethoxypentanoic acid
CID 7009632

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-oxo-4-phenylmethoxybutanoate?
The IUPAC name of (3S)-3-amino-4-oxo-4-phenylmethoxybutanoate (CID 51722874) is (3S)-3-amino-4-oxo-4-phenylmethoxybutanoate.
What is the SMILES notation for (3S)-3-amino-4-oxo-4-phenylmethoxybutanoate?
The canonical SMILES for (3S)-3-amino-4-oxo-4-phenylmethoxybutanoate is N[C@@H](CC(=O)[O-])C(=O)OCc1ccccc1.
What is the InChIKey of (3S)-3-amino-4-oxo-4-phenylmethoxybutanoate?
The InChIKey is NJSRYBIBUXBNSW-VIFPVBQESA-M. The full InChI is InChI=1S/C11H13NO4/c12-9(6-10(13)14)11(15)16-7-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)/p-1/t9-/m0/s1.
What are the key properties of (3S)-3-amino-4-oxo-4-phenylmethoxybutanoate?
(3S)-3-amino-4-oxo-4-phenylmethoxybutanoate has a molecular weight of 222.22 g/mol, XLogP of -0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-oxo-4-phenylmethoxybutanoate is sourced from PubChem (CID 51722874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).