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

C11H14N2O4 — CID 90673330

IUPAC(2S)-2-amino-5-(3-hydroxyanilino)-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)Nc1cccc(O)c1)C(=O)O
InChIInChI=1S/C11H14N2O4/c12-9(11(16)17)4-5-10(15)13-7-2-1-3-8(14)6-7/h1-3,6,9,14H,4-5,12H2,(H,13,15)(H,16,17)/t9-/m0/s1
InChIKeyYHBTXIIBOYQUSV-VIFPVBQESA-N
MW238.24 g/mol
LogP0.52
Rot. Bonds5

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

(2S)-2-amino-5-(3-hydroxyanilino)-5-oxopentanoic acid (PubChem CID 90673330) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is (2S)-2-amino-5-(3-hydroxyanilino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-(3-hydroxyanilino)-5-oxopentanoic acid
PubChem CID90673330
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name(2S)-2-amino-5-(3-hydroxyanilino)-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)Nc1cccc(O)c1)C(=O)O
InChIInChI=1S/C11H14N2O4/c12-9(11(16)17)4-5-10(15)13-7-2-1-3-8(14)6-7/h1-3,6,9,14H,4-5,12H2,(H,13,15)(H,16,17)/t9-/m0/s1
InChIKeyYHBTXIIBOYQUSV-VIFPVBQESA-N
XLogP0.52
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(3-hydroxyanilino)-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-(3-hydroxyanilino)-5-oxopentanoic acid (CID 90673330) is (2S)-2-amino-5-(3-hydroxyanilino)-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-(3-hydroxyanilino)-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-(3-hydroxyanilino)-5-oxopentanoic acid is N[C@@H](CCC(=O)Nc1cccc(O)c1)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-(3-hydroxyanilino)-5-oxopentanoic acid?
The InChIKey is YHBTXIIBOYQUSV-VIFPVBQESA-N. The full InChI is InChI=1S/C11H14N2O4/c12-9(11(16)17)4-5-10(15)13-7-2-1-3-8(14)6-7/h1-3,6,9,14H,4-5,12H2,(H,13,15)(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-5-(3-hydroxyanilino)-5-oxopentanoic acid?
(2S)-2-amino-5-(3-hydroxyanilino)-5-oxopentanoic acid has a molecular weight of 238.24 g/mol, XLogP of 0.52, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-(3-hydroxyanilino)-5-oxopentanoic acid is sourced from PubChem (CID 90673330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).