(3S)-3-amino-5-(2,6-dimethylbenzoyl)oxy-4-hydroxypentanoic acid

C14H19NO5 — CID 57093519

IUPAC(3S)-3-amino-5-(2,6-dimethylbenzoyl)oxy-4-hydroxypentanoic acid
SMILESCc1cccc(C)c1C(=O)OCC(O)[C@@H](N)CC(=O)O
InChIInChI=1S/C14H19NO5/c1-8-4-3-5-9(2)13(8)14(19)20-7-11(16)10(15)6-12(17)18/h3-5,10-11,16H,6-7,15H2,1-2H3,(H,17,18)/t10-,11?/m0/s1
InChIKeyFTJPNDSIFOFKFR-VUWPPUDQSA-N
MW281.31 g/mol
LogP0.62
Rot. Bonds6

About (3S)-3-amino-5-(2,6-dimethylbenzoyl)oxy-4-hydroxypentanoic acid

(3S)-3-amino-5-(2,6-dimethylbenzoyl)oxy-4-hydroxypentanoic acid (PubChem CID 57093519) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is (3S)-3-amino-5-(2,6-dimethylbenzoyl)oxy-4-hydroxypentanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-5-(2,6-dimethylbenzoyl)oxy-4-hydroxypentanoic acid
PubChem CID57093519
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name(3S)-3-amino-5-(2,6-dimethylbenzoyl)oxy-4-hydroxypentanoic acid
SMILESCc1cccc(C)c1C(=O)OCC(O)[C@@H](N)CC(=O)O
InChIInChI=1S/C14H19NO5/c1-8-4-3-5-9(2)13(8)14(19)20-7-11(16)10(15)6-12(17)18/h3-5,10-11,16H,6-7,15H2,1-2H3,(H,17,18)/t10-,11?/m0/s1
InChIKeyFTJPNDSIFOFKFR-VUWPPUDQSA-N
XLogP0.62
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2,6-dimethylbenzoate
CID 520807
[(3S)-3-amino-2-hydroxypentyl] 2,6-dichlorobenzoate
CID 58594566
3-amino-3-(2,6-dimethylphenyl)propanoic acid
CID 53441887
(3S)-3-amino-3-(2,6-dimethylphenyl)propanoic acid
CID 79003053
3-amino-4-(2-methylphenyl)pentanoic acid
CID 69407204
5-(2,6-dimethylphenyl)-3-methyl-5-oxopentanoic acid
CID 24727249
2,2,3,3-tetramethylbutyl 2,6-dimethylbenzoate
CID 142470082
4-(2,3-dimethylphenyl)-3,4-dihydroxybutanoic acid
CID 171877230
(3S)-3-amino-3-(2-amino-3-methylphenyl)propanoic acid
CID 131076446
(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984
[(3S)-2-hydroxy-3-methylpentyl] 2,6-dichlorobenzoate
CID 58594548
(2-hydroxy-3-methylpentyl) 2,6-dichlorobenzoate
CID 23597193

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-5-(2,6-dimethylbenzoyl)oxy-4-hydroxypentanoic acid?
The IUPAC name of (3S)-3-amino-5-(2,6-dimethylbenzoyl)oxy-4-hydroxypentanoic acid (CID 57093519) is (3S)-3-amino-5-(2,6-dimethylbenzoyl)oxy-4-hydroxypentanoic acid.
What is the SMILES notation for (3S)-3-amino-5-(2,6-dimethylbenzoyl)oxy-4-hydroxypentanoic acid?
The canonical SMILES for (3S)-3-amino-5-(2,6-dimethylbenzoyl)oxy-4-hydroxypentanoic acid is Cc1cccc(C)c1C(=O)OCC(O)[C@@H](N)CC(=O)O.
What is the InChIKey of (3S)-3-amino-5-(2,6-dimethylbenzoyl)oxy-4-hydroxypentanoic acid?
The InChIKey is FTJPNDSIFOFKFR-VUWPPUDQSA-N. The full InChI is InChI=1S/C14H19NO5/c1-8-4-3-5-9(2)13(8)14(19)20-7-11(16)10(15)6-12(17)18/h3-5,10-11,16H,6-7,15H2,1-2H3,(H,17,18)/t10-,11?/m0/s1.
What are the key properties of (3S)-3-amino-5-(2,6-dimethylbenzoyl)oxy-4-hydroxypentanoic acid?
(3S)-3-amino-5-(2,6-dimethylbenzoyl)oxy-4-hydroxypentanoic acid has a molecular weight of 281.31 g/mol, XLogP of 0.62, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-5-(2,6-dimethylbenzoyl)oxy-4-hydroxypentanoic acid is sourced from PubChem (CID 57093519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).