(2S)-2-amino-5-(4-methylbenzoyl)oxy-5-oxopentanoic acid

C13H15NO5 — CID 174341310

IUPAC(2S)-2-amino-5-(4-methylbenzoyl)oxy-5-oxopentanoic acid
SMILESCc1ccc(C(=O)OC(=O)CC[C@H](N)C(=O)O)cc1
InChIInChI=1S/C13H15NO5/c1-8-2-4-9(5-3-8)13(18)19-11(15)7-6-10(14)12(16)17/h2-5,10H,6-7,14H2,1H3,(H,16,17)/t10-/m0/s1
InChIKeyBTPPQGFPICOHDV-JTQLQIEISA-N
MW265.26 g/mol
LogP0.87
Rot. Bonds5

About (2S)-2-amino-5-(4-methylbenzoyl)oxy-5-oxopentanoic acid

(2S)-2-amino-5-(4-methylbenzoyl)oxy-5-oxopentanoic acid (PubChem CID 174341310) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is (2S)-2-amino-5-(4-methylbenzoyl)oxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-(4-methylbenzoyl)oxy-5-oxopentanoic acid
PubChem CID174341310
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name(2S)-2-amino-5-(4-methylbenzoyl)oxy-5-oxopentanoic acid
SMILESCc1ccc(C(=O)OC(=O)CC[C@H](N)C(=O)O)cc1
InChIInChI=1S/C13H15NO5/c1-8-2-4-9(5-3-8)13(18)19-11(15)7-6-10(14)12(16)17/h2-5,10H,6-7,14H2,1H3,(H,16,17)/t10-/m0/s1
InChIKeyBTPPQGFPICOHDV-JTQLQIEISA-N
XLogP0.87
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-(4-methylbenzoyl)oxyhexanoic acid
CID 178040029
hexanoyl 4-methylbenzoate
CID 154360764
(2S)-2-aminopentanedioic acid;toluene
CID 67117620
2-amino-3-[(4-methylbenzoyl)amino]propanoic acid
CID 69303250
disodium;(2S)-2-amino-5-[(4S)-4-amino-5-[(4S)-4-amino-4-carboxybutanoyl]oxy-5-oxopentanoyl]oxy-5-oxopentanoic acid;hydride
CID 173377229
(2S)-2-amino-5-(2-hydroxypropanoyloxy)-5-oxopentanoic acid;chromium
CID 174924708
(2S)-2-amino-5-[4-[4-(4-hydroxyphenyl)hex-3-en-3-yl]phenoxy]-5-oxopentanoic acid
CID 54187133
(2R)-2-amino-5-(4-methoxyphenyl)-5-oxopentanoic acid
CID 134819868
(2S)-2-amino-5-(4-carboxybutanoyloxy)-5-oxopentanoic acid
CID 175510261
(2S)-2-amino-5-nonanoyloxy-5-oxopentanoic acid
CID 175416934
(2R)-2-amino-7-(4-methylphenyl)heptanoic acid
CID 155670069
[(2S)-2-amino-5-methylhexanoyl] benzoate
CID 131713778

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(4-methylbenzoyl)oxy-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-(4-methylbenzoyl)oxy-5-oxopentanoic acid (CID 174341310) is (2S)-2-amino-5-(4-methylbenzoyl)oxy-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-(4-methylbenzoyl)oxy-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-(4-methylbenzoyl)oxy-5-oxopentanoic acid is Cc1ccc(C(=O)OC(=O)CC[C@H](N)C(=O)O)cc1.
What is the InChIKey of (2S)-2-amino-5-(4-methylbenzoyl)oxy-5-oxopentanoic acid?
The InChIKey is BTPPQGFPICOHDV-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15NO5/c1-8-2-4-9(5-3-8)13(18)19-11(15)7-6-10(14)12(16)17/h2-5,10H,6-7,14H2,1H3,(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-5-(4-methylbenzoyl)oxy-5-oxopentanoic acid?
(2S)-2-amino-5-(4-methylbenzoyl)oxy-5-oxopentanoic acid has a molecular weight of 265.26 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-(4-methylbenzoyl)oxy-5-oxopentanoic acid is sourced from PubChem (CID 174341310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).