[2-[(2S)-2-amino-3-phenylpropanoyl]oxy-2-phenylacetyl] 3-methylbutanoate

C22H25NO5 — CID 91607863

IUPAC[2-[(2S)-2-amino-3-phenylpropanoyl]oxy-2-phenylacetyl] 3-methylbutanoate
SMILESCC(C)CC(=O)OC(=O)C(OC(=O)[C@@H](N)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C22H25NO5/c1-15(2)13-19(24)27-22(26)20(17-11-7-4-8-12-17)28-21(25)18(23)14-16-9-5-3-6-10-16/h3-12,15,18,20H,13-14,23H2,1-2H3/t18-,20?/m0/s1
InChIKeyPWEKNLMZVIWESD-LROBGIAVSA-N
MW383.44 g/mol
LogP2.96
Rot. Bonds8

About [2-[(2S)-2-amino-3-phenylpropanoyl]oxy-2-phenylacetyl] 3-methylbutanoate

[2-[(2S)-2-amino-3-phenylpropanoyl]oxy-2-phenylacetyl] 3-methylbutanoate (PubChem CID 91607863) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is [2-[(2S)-2-amino-3-phenylpropanoyl]oxy-2-phenylacetyl] 3-methylbutanoate.

Molecular Properties

Compound Name[2-[(2S)-2-amino-3-phenylpropanoyl]oxy-2-phenylacetyl] 3-methylbutanoate
PubChem CID91607863
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name[2-[(2S)-2-amino-3-phenylpropanoyl]oxy-2-phenylacetyl] 3-methylbutanoate
SMILESCC(C)CC(=O)OC(=O)C(OC(=O)[C@@H](N)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C22H25NO5/c1-15(2)13-19(24)27-22(26)20(17-11-7-4-8-12-17)28-21(25)18(23)14-16-9-5-3-6-10-16/h3-12,15,18,20H,13-14,23H2,1-2H3/t18-,20?/m0/s1
InChIKeyPWEKNLMZVIWESD-LROBGIAVSA-N
XLogP2.96
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S)-2-amino-3-phenylpropanoyl]oxy-2-phenylacetic acid
CID 122589190
3-(2-amino-3-phenylpropanoyl)oxy-2-oxo-3-phenylpropanoic acid
CID 141289987
1-phenylethyl (2R)-2-amino-3-phenylpropanoate
CID 104902256
4-methylpentan-2-yl (2S)-2-amino-3-phenylpropanoate
CID 61279025
CID 175525029
CID 175525029
(3S,4S)-4-amino-3-[(2S)-2-amino-3-phenylpropanoyl]oxy-6-methylheptanoic acid
CID 67211646
[(2S)-1-oxo-1-phosphanyloxypropan-2-yl] (2S)-2-amino-3-phenylpropanoate
CID 130211088
dichloromethyl (2S)-2-amino-3-phenylpropanoate
CID 174842836
3-phenylpropanoyl (2S)-2-amino-3-phenylpropanoate
CID 90751504
3-methylbutyl 2-amino-3-phenylpropanoate
CID 61278471
[(2S)-2-amino-3-phenylpropanoyl] 4,4-diaminobutanoate
CID 57240480
3-amino-5-methylhexan-2-one;3-methyl-4-phenylbutan-2-one
CID 161370399

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-2-amino-3-phenylpropanoyl]oxy-2-phenylacetyl] 3-methylbutanoate?
The IUPAC name of [2-[(2S)-2-amino-3-phenylpropanoyl]oxy-2-phenylacetyl] 3-methylbutanoate (CID 91607863) is [2-[(2S)-2-amino-3-phenylpropanoyl]oxy-2-phenylacetyl] 3-methylbutanoate.
What is the SMILES notation for [2-[(2S)-2-amino-3-phenylpropanoyl]oxy-2-phenylacetyl] 3-methylbutanoate?
The canonical SMILES for [2-[(2S)-2-amino-3-phenylpropanoyl]oxy-2-phenylacetyl] 3-methylbutanoate is CC(C)CC(=O)OC(=O)C(OC(=O)[C@@H](N)Cc1ccccc1)c1ccccc1.
What is the InChIKey of [2-[(2S)-2-amino-3-phenylpropanoyl]oxy-2-phenylacetyl] 3-methylbutanoate?
The InChIKey is PWEKNLMZVIWESD-LROBGIAVSA-N. The full InChI is InChI=1S/C22H25NO5/c1-15(2)13-19(24)27-22(26)20(17-11-7-4-8-12-17)28-21(25)18(23)14-16-9-5-3-6-10-16/h3-12,15,18,20H,13-14,23H2,1-2H3/t18-,20?/m0/s1.
What are the key properties of [2-[(2S)-2-amino-3-phenylpropanoyl]oxy-2-phenylacetyl] 3-methylbutanoate?
[2-[(2S)-2-amino-3-phenylpropanoyl]oxy-2-phenylacetyl] 3-methylbutanoate has a molecular weight of 383.44 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-2-amino-3-phenylpropanoyl]oxy-2-phenylacetyl] 3-methylbutanoate is sourced from PubChem (CID 91607863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).