(5S)-3-[(2R)-2-aminopropanoyl]-5-(2-phenylethyl)oxolane-2,4-dione

C15H17NO4 — CID 90994048

IUPAC(5S)-3-[(2R)-2-aminopropanoyl]-5-(2-phenylethyl)oxolane-2,4-dione
SMILESC[C@@H](N)C(=O)C1C(=O)O[C@@H](CCc2ccccc2)C1=O
InChIInChI=1S/C15H17NO4/c1-9(16)13(17)12-14(18)11(20-15(12)19)8-7-10-5-3-2-4-6-10/h2-6,9,11-12H,7-8,16H2,1H3/t9-,11+,12?/m1/s1
InChIKeyNAHMQAVJFHSENV-BVAQLPTGSA-N
MW275.30 g/mol
LogP0.65
Rot. Bonds5

About (5S)-3-[(2R)-2-aminopropanoyl]-5-(2-phenylethyl)oxolane-2,4-dione

(5S)-3-[(2R)-2-aminopropanoyl]-5-(2-phenylethyl)oxolane-2,4-dione (PubChem CID 90994048) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is (5S)-3-[(2R)-2-aminopropanoyl]-5-(2-phenylethyl)oxolane-2,4-dione.

Molecular Properties

Compound Name(5S)-3-[(2R)-2-aminopropanoyl]-5-(2-phenylethyl)oxolane-2,4-dione
PubChem CID90994048
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name(5S)-3-[(2R)-2-aminopropanoyl]-5-(2-phenylethyl)oxolane-2,4-dione
SMILESC[C@@H](N)C(=O)C1C(=O)O[C@@H](CCc2ccccc2)C1=O
InChIInChI=1S/C15H17NO4/c1-9(16)13(17)12-14(18)11(20-15(12)19)8-7-10-5-3-2-4-6-10/h2-6,9,11-12H,7-8,16H2,1H3/t9-,11+,12?/m1/s1
InChIKeyNAHMQAVJFHSENV-BVAQLPTGSA-N
XLogP0.65
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (5S)-3-[(2R)-2-aminopropanoyl]-5-(2-phenylethyl)oxolane-2,4-dione with MolForge

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Related Compounds

methyl (4R)-4-amino-3-oxo-5-phenylpentanoate
CID 71818989
3-oxobutan-2-yl (2S)-2-amino-3-phenylpropanoate
CID 10879088
methyl (4S)-4-amino-3-oxo-5-phenylpentanoate
CID 18645661
Methyl 4-amino-3-oxo-5-phenylpentanoate
CID 19827568
Methyl 4-amino-2-(2-aminoethyl)-3-oxo-5-phenylpentanoate;hydrochloride
CID 20550641
Tert-butyl 3-acetyloxy-4-amino-2-oxo-5-phenylpentanoate
CID 21618214
[(4S)-4-amino-1-[(2-methylpropan-2-yl)oxy]-1,3-dioxo-5-phenylpentan-2-yl] 6-aminohexanoate
CID 22819181
[(3S)-3-amino-2-oxo-4-phenylbutyl] 4-aminobutanoate
CID 53721840
tert-butyl (4S)-4-amino-2-(4-aminobutanoyloxy)-3-oxo-5-phenylpentanoate
CID 53839938
(1,3-Dioxo-1-phenyl-3-propan-2-yloxypropan-2-yl) 4-amino-16-methylheptadecanoate
CID 57046642
5-Amino-1-methoxy-3-phenylhexan-2-one
CID 57111763
(3-Amino-4-oxo-1-phenylpentan-2-yl) acetate
CID 66681017

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[(2R)-2-aminopropanoyl]-5-(2-phenylethyl)oxolane-2,4-dione?
The IUPAC name of (5S)-3-[(2R)-2-aminopropanoyl]-5-(2-phenylethyl)oxolane-2,4-dione (CID 90994048) is (5S)-3-[(2R)-2-aminopropanoyl]-5-(2-phenylethyl)oxolane-2,4-dione.
What is the SMILES notation for (5S)-3-[(2R)-2-aminopropanoyl]-5-(2-phenylethyl)oxolane-2,4-dione?
The canonical SMILES for (5S)-3-[(2R)-2-aminopropanoyl]-5-(2-phenylethyl)oxolane-2,4-dione is C[C@@H](N)C(=O)C1C(=O)O[C@@H](CCc2ccccc2)C1=O.
What is the InChIKey of (5S)-3-[(2R)-2-aminopropanoyl]-5-(2-phenylethyl)oxolane-2,4-dione?
The InChIKey is NAHMQAVJFHSENV-BVAQLPTGSA-N. The full InChI is InChI=1S/C15H17NO4/c1-9(16)13(17)12-14(18)11(20-15(12)19)8-7-10-5-3-2-4-6-10/h2-6,9,11-12H,7-8,16H2,1H3/t9-,11+,12?/m1/s1.
What are the key properties of (5S)-3-[(2R)-2-aminopropanoyl]-5-(2-phenylethyl)oxolane-2,4-dione?
(5S)-3-[(2R)-2-aminopropanoyl]-5-(2-phenylethyl)oxolane-2,4-dione has a molecular weight of 275.30 g/mol, XLogP of 0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[(2R)-2-aminopropanoyl]-5-(2-phenylethyl)oxolane-2,4-dione is sourced from PubChem (CID 90994048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).