(2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentanoic acid

C17H18N2O4 — CID 24901615

IUPAC(2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentanoic acid
SMILESN[C@@H](CCC(=O)Nc1ccc(Oc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C17H18N2O4/c18-15(17(21)22)10-11-16(20)19-12-6-8-14(9-7-12)23-13-4-2-1-3-5-13/h1-9,15H,10-11,18H2,(H,19,20)(H,21,22)/t15-/m0/s1
InChIKeyYWTHXARKKQRUCI-HNNXBMFYSA-N
MW314.34 g/mol
LogP2.61
Rot. Bonds7

About (2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentanoic acid

(2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentanoic acid (PubChem CID 24901615) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is (2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentanoic acid
PubChem CID24901615
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name(2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentanoic acid
SMILESN[C@@H](CCC(=O)Nc1ccc(Oc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C17H18N2O4/c18-15(17(21)22)10-11-16(20)19-12-6-8-14(9-7-12)23-13-4-2-1-3-5-13/h1-9,15H,10-11,18H2,(H,19,20)(H,21,22)/t15-/m0/s1
InChIKeyYWTHXARKKQRUCI-HNNXBMFYSA-N
XLogP2.61
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentanoic acid?
The IUPAC name of (2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentanoic acid (CID 24901615) is (2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentanoic acid?
The canonical SMILES for (2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentanoic acid is N[C@@H](CCC(=O)Nc1ccc(Oc2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentanoic acid?
The InChIKey is YWTHXARKKQRUCI-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H18N2O4/c18-15(17(21)22)10-11-16(20)19-12-6-8-14(9-7-12)23-13-4-2-1-3-5-13/h1-9,15H,10-11,18H2,(H,19,20)(H,21,22)/t15-/m0/s1.
What are the key properties of (2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentanoic acid?
(2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentanoic acid has a molecular weight of 314.34 g/mol, XLogP of 2.61, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-oxo-5-(4-phenoxyanilino)pentanoic acid is sourced from PubChem (CID 24901615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).