benzyl (3S)-3-amino-2-oxo-4-phenylbutanoate

C17H17NO3 — CID 22822919

IUPACbenzyl (3S)-3-amino-2-oxo-4-phenylbutanoate
SMILESN[C@@H](Cc1ccccc1)C(=O)C(=O)OCc1ccccc1
InChIInChI=1S/C17H17NO3/c18-15(11-13-7-3-1-4-8-13)16(19)17(20)21-12-14-9-5-2-6-10-14/h1-10,15H,11-12,18H2/t15-/m0/s1
InChIKeyAXYLAPVMCXHZFS-HNNXBMFYSA-N
MW283.33 g/mol
LogP1.87
Rot. Bonds6

About benzyl (3S)-3-amino-2-oxo-4-phenylbutanoate

benzyl (3S)-3-amino-2-oxo-4-phenylbutanoate (PubChem CID 22822919) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is benzyl (3S)-3-amino-2-oxo-4-phenylbutanoate.

Molecular Properties

Compound Namebenzyl (3S)-3-amino-2-oxo-4-phenylbutanoate
PubChem CID22822919
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Namebenzyl (3S)-3-amino-2-oxo-4-phenylbutanoate
SMILESN[C@@H](Cc1ccccc1)C(=O)C(=O)OCc1ccccc1
InChIInChI=1S/C17H17NO3/c18-15(11-13-7-3-1-4-8-13)16(19)17(20)21-12-14-9-5-2-6-10-14/h1-10,15H,11-12,18H2/t15-/m0/s1
InChIKeyAXYLAPVMCXHZFS-HNNXBMFYSA-N
XLogP1.87
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-amino-5-phenylpentane-2,3-dione
CID 20504562
benzyl (3S)-3-amino-4-cyclohexyl-2-oxobutanoate
CID 175973508
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
benzyl (2S)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride
CID 139716246
CID 175525029
CID 175525029
[2-[[(2R)-2-amino-3-phenylpropanoyl]oxymethyl]phenyl]methyl (2R)-2-amino-3-phenylpropanoate
CID 102020431
(2S)-2-amino-3-phenylpropanoic acid;azane
CID 163512949
(2S)-2-amino-3-phenylpropanoic acid;λ2-stannane
CID 175107963
(2S)-2-amino-3-phenylpropanoic acid;astatane
CID 174857071
2-amino-3-phenylpropanoic acid;azane
CID 174393642
(2S)-2-amino-3-phenylpropanoic acid;niobium
CID 175055112
(4-methoxyphenyl)methyl 2-amino-3-phenylpropanoate
CID 14760384

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-amino-2-oxo-4-phenylbutanoate?
The IUPAC name of benzyl (3S)-3-amino-2-oxo-4-phenylbutanoate (CID 22822919) is benzyl (3S)-3-amino-2-oxo-4-phenylbutanoate.
What is the SMILES notation for benzyl (3S)-3-amino-2-oxo-4-phenylbutanoate?
The canonical SMILES for benzyl (3S)-3-amino-2-oxo-4-phenylbutanoate is N[C@@H](Cc1ccccc1)C(=O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3S)-3-amino-2-oxo-4-phenylbutanoate?
The InChIKey is AXYLAPVMCXHZFS-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H17NO3/c18-15(11-13-7-3-1-4-8-13)16(19)17(20)21-12-14-9-5-2-6-10-14/h1-10,15H,11-12,18H2/t15-/m0/s1.
What are the key properties of benzyl (3S)-3-amino-2-oxo-4-phenylbutanoate?
benzyl (3S)-3-amino-2-oxo-4-phenylbutanoate has a molecular weight of 283.33 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-amino-2-oxo-4-phenylbutanoate is sourced from PubChem (CID 22822919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).