methyl (2S)-5-(2-amino-4-chlorophenyl)-4-oxo-2-propan-2-ylpentanoate

C15H20ClNO3 — CID 159494377

IUPACmethyl (2S)-5-(2-amino-4-chlorophenyl)-4-oxo-2-propan-2-ylpentanoate
SMILESCOC(=O)[C@@H](CC(=O)Cc1ccc(Cl)cc1N)C(C)C
InChIInChI=1S/C15H20ClNO3/c1-9(2)13(15(19)20-3)8-12(18)6-10-4-5-11(16)7-14(10)17/h4-5,7,9,13H,6,8,17H2,1-3H3/t13-/m0/s1
InChIKeyLYPCJSDQTHXTCO-ZDUSSCGKSA-N
MW297.78 g/mol
LogP2.87
Rot. Bonds6

About methyl (2S)-5-(2-amino-4-chlorophenyl)-4-oxo-2-propan-2-ylpentanoate

methyl (2S)-5-(2-amino-4-chlorophenyl)-4-oxo-2-propan-2-ylpentanoate (PubChem CID 159494377) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is methyl (2S)-5-(2-amino-4-chlorophenyl)-4-oxo-2-propan-2-ylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-5-(2-amino-4-chlorophenyl)-4-oxo-2-propan-2-ylpentanoate
PubChem CID159494377
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Namemethyl (2S)-5-(2-amino-4-chlorophenyl)-4-oxo-2-propan-2-ylpentanoate
SMILESCOC(=O)[C@@H](CC(=O)Cc1ccc(Cl)cc1N)C(C)C
InChIInChI=1S/C15H20ClNO3/c1-9(2)13(15(19)20-3)8-12(18)6-10-4-5-11(16)7-14(10)17/h4-5,7,9,13H,6,8,17H2,1-3H3/t13-/m0/s1
InChIKeyLYPCJSDQTHXTCO-ZDUSSCGKSA-N
XLogP2.87
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-amino-4-chlorophenyl)propan-2-one
CID 118813133
1-(2,4-dichlorophenyl)-4-methylpentan-2-one
CID 39348531
1-(2,4-dichlorophenyl)-4,5,5-trimethylhexan-2-one
CID 114967176
(2S)-2-[[2-(2-amino-4-chlorophenyl)acetyl]amino]-4-methylpentanoic acid
CID 142782866
4-amino-1-(2,5-dichlorophenyl)-5-methylhexan-2-one
CID 116606347
(2R)-1-(2-amino-4-chlorophenyl)butan-2-ol
CID 67017142
methyl (2S)-2-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbutanoate
CID 61142716
methyl 2-[(2,4-dichlorophenyl)methyl]-3-oxobutanoate
CID 138755721
2-[(2-amino-4-chlorophenyl)methylsulfanyl]propanoic acid
CID 154087827
5-chloro-2-(2-methylprop-2-enyl)aniline
CID 130018936
methyl (2S)-2-[(4-chloro-2-fluorophenyl)methylamino]propanoate
CID 104979957
methyl 2-[(5-chloro-2-fluorophenyl)-hydroxymethyl]butanoate
CID 114859945

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-(2-amino-4-chlorophenyl)-4-oxo-2-propan-2-ylpentanoate?
The IUPAC name of methyl (2S)-5-(2-amino-4-chlorophenyl)-4-oxo-2-propan-2-ylpentanoate (CID 159494377) is methyl (2S)-5-(2-amino-4-chlorophenyl)-4-oxo-2-propan-2-ylpentanoate.
What is the SMILES notation for methyl (2S)-5-(2-amino-4-chlorophenyl)-4-oxo-2-propan-2-ylpentanoate?
The canonical SMILES for methyl (2S)-5-(2-amino-4-chlorophenyl)-4-oxo-2-propan-2-ylpentanoate is COC(=O)[C@@H](CC(=O)Cc1ccc(Cl)cc1N)C(C)C.
What is the InChIKey of methyl (2S)-5-(2-amino-4-chlorophenyl)-4-oxo-2-propan-2-ylpentanoate?
The InChIKey is LYPCJSDQTHXTCO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20ClNO3/c1-9(2)13(15(19)20-3)8-12(18)6-10-4-5-11(16)7-14(10)17/h4-5,7,9,13H,6,8,17H2,1-3H3/t13-/m0/s1.
What are the key properties of methyl (2S)-5-(2-amino-4-chlorophenyl)-4-oxo-2-propan-2-ylpentanoate?
methyl (2S)-5-(2-amino-4-chlorophenyl)-4-oxo-2-propan-2-ylpentanoate has a molecular weight of 297.78 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-5-(2-amino-4-chlorophenyl)-4-oxo-2-propan-2-ylpentanoate is sourced from PubChem (CID 159494377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).