(2S)-5-amino-2-(3-methylphenyl)-5-oxopentanoic acid

C12H15NO3 — CID 176716064

IUPAC(2S)-5-amino-2-(3-methylphenyl)-5-oxopentanoic acid
SMILESCc1cccc([C@H](CCC(N)=O)C(=O)O)c1
InChIInChI=1S/C12H15NO3/c1-8-3-2-4-9(7-8)10(12(15)16)5-6-11(13)14/h2-4,7,10H,5-6H2,1H3,(H2,13,14)(H,15,16)/t10-/m0/s1
InChIKeyGJQOPTIWWNIIDT-JTQLQIEISA-N
MW221.26 g/mol
LogP1.43
Rot. Bonds5

About (2S)-5-amino-2-(3-methylphenyl)-5-oxopentanoic acid

(2S)-5-amino-2-(3-methylphenyl)-5-oxopentanoic acid (PubChem CID 176716064) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is (2S)-5-amino-2-(3-methylphenyl)-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-(3-methylphenyl)-5-oxopentanoic acid
PubChem CID176716064
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name(2S)-5-amino-2-(3-methylphenyl)-5-oxopentanoic acid
SMILESCc1cccc([C@H](CCC(N)=O)C(=O)O)c1
InChIInChI=1S/C12H15NO3/c1-8-3-2-4-9(7-8)10(12(15)16)5-6-11(13)14/h2-4,7,10H,5-6H2,1H3,(H2,13,14)(H,15,16)/t10-/m0/s1
InChIKeyGJQOPTIWWNIIDT-JTQLQIEISA-N
XLogP1.43
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-methylphenyl)-4-phenylbutanoic acid
CID 79436887
5,5-dimethyl-2-(3-methylphenyl)hexanoic acid
CID 79437191
4-ethylsulfonyl-2-(3-methylphenyl)butanoic acid
CID 79436746
2-(3-methylphenyl)-4-propan-2-ylsulfonylbutanoic acid
CID 106727832
2-(3-methylphenyl)-3-trimethylsilylpropanoic acid
CID 106322983
2-(3-methylphenyl)-4-(trifluoromethoxy)butanoic acid
CID 79436322
(2R)-4-methoxy-2-(3-methylphenyl)-4-oxobutanoic acid
CID 159328207
3-(2-bromophenyl)-2-(3-methylphenyl)propanoic acid
CID 79435789
1,5-dibromo-2,4-bis(3-methylphenyl)pentan-3-one
CID 151406599
2-(3-bromophenyl)pentanedioic acid
CID 82160246
2-(3-methylphenyl)-5-(2,2,2-trifluoroethoxy)pentanoic acid
CID 79437094
5-amino-2-[(3-methylbenzoyl)amino]-5-oxopentanoic acid
CID 43176049

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-(3-methylphenyl)-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-(3-methylphenyl)-5-oxopentanoic acid (CID 176716064) is (2S)-5-amino-2-(3-methylphenyl)-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-(3-methylphenyl)-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-(3-methylphenyl)-5-oxopentanoic acid is Cc1cccc([C@H](CCC(N)=O)C(=O)O)c1.
What is the InChIKey of (2S)-5-amino-2-(3-methylphenyl)-5-oxopentanoic acid?
The InChIKey is GJQOPTIWWNIIDT-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15NO3/c1-8-3-2-4-9(7-8)10(12(15)16)5-6-11(13)14/h2-4,7,10H,5-6H2,1H3,(H2,13,14)(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-5-amino-2-(3-methylphenyl)-5-oxopentanoic acid?
(2S)-5-amino-2-(3-methylphenyl)-5-oxopentanoic acid has a molecular weight of 221.26 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-(3-methylphenyl)-5-oxopentanoic acid is sourced from PubChem (CID 176716064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).