(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]pentanedioic acid

C13H15NO6 — CID 82827108

IUPAC(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]pentanedioic acid
SMILESCc1c(O)cccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C13H15NO6/c1-7-8(3-2-4-10(7)15)12(18)14-9(13(19)20)5-6-11(16)17/h2-4,9,15H,5-6H2,1H3,(H,14,18)(H,16,17)(H,19,20)/t9-/m0/s1
InChIKeyFDGFLTMUBKGSFI-VIFPVBQESA-N
MW281.26 g/mol
LogP0.75
Rot. Bonds6

About (2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]pentanedioic acid

(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]pentanedioic acid (PubChem CID 82827108) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is (2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]pentanedioic acid
PubChem CID82827108
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Name(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]pentanedioic acid
SMILESCc1c(O)cccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C13H15NO6/c1-7-8(3-2-4-10(7)15)12(18)14-9(13(19)20)5-6-11(16)17/h2-4,9,15H,5-6H2,1H3,(H,14,18)(H,16,17)(H,19,20)/t9-/m0/s1
InChIKeyFDGFLTMUBKGSFI-VIFPVBQESA-N
XLogP0.75
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]pentanedioic acid?
The IUPAC name of (2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]pentanedioic acid (CID 82827108) is (2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]pentanedioic acid is Cc1c(O)cccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]pentanedioic acid?
The InChIKey is FDGFLTMUBKGSFI-VIFPVBQESA-N. The full InChI is InChI=1S/C13H15NO6/c1-7-8(3-2-4-10(7)15)12(18)14-9(13(19)20)5-6-11(16)17/h2-4,9,15H,5-6H2,1H3,(H,14,18)(H,16,17)(H,19,20)/t9-/m0/s1.
What are the key properties of (2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]pentanedioic acid?
(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]pentanedioic acid has a molecular weight of 281.26 g/mol, XLogP of 0.75, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]pentanedioic acid is sourced from PubChem (CID 82827108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).