(2S)-2-amino-5-oxo-5-[2-(2-pyridin-4-ylethyl)anilino]pentanoic acid

C18H21N3O3 — CID 122177342

IUPAC(2S)-2-amino-5-oxo-5-[2-(2-pyridin-4-ylethyl)anilino]pentanoic acid
SMILESN[C@@H](CCC(=O)Nc1ccccc1CCc1ccncc1)C(=O)O
InChIInChI=1S/C18H21N3O3/c19-15(18(23)24)7-8-17(22)21-16-4-2-1-3-14(16)6-5-13-9-11-20-12-10-13/h1-4,9-12,15H,5-8,19H2,(H,21,22)(H,23,24)/t15-/m0/s1
InChIKeyQIKVLFFFVQCPMJ-HNNXBMFYSA-N
MW327.38 g/mol
LogP2.00
Rot. Bonds8

About (2S)-2-amino-5-oxo-5-[2-(2-pyridin-4-ylethyl)anilino]pentanoic acid

(2S)-2-amino-5-oxo-5-[2-(2-pyridin-4-ylethyl)anilino]pentanoic acid (PubChem CID 122177342) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is (2S)-2-amino-5-oxo-5-[2-(2-pyridin-4-ylethyl)anilino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-oxo-5-[2-(2-pyridin-4-ylethyl)anilino]pentanoic acid
PubChem CID122177342
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name(2S)-2-amino-5-oxo-5-[2-(2-pyridin-4-ylethyl)anilino]pentanoic acid
SMILESN[C@@H](CCC(=O)Nc1ccccc1CCc1ccncc1)C(=O)O
InChIInChI=1S/C18H21N3O3/c19-15(18(23)24)7-8-17(22)21-16-4-2-1-3-14(16)6-5-13-9-11-20-12-10-13/h1-4,9-12,15H,5-8,19H2,(H,21,22)(H,23,24)/t15-/m0/s1
InChIKeyQIKVLFFFVQCPMJ-HNNXBMFYSA-N
XLogP2.00
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.00
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-[2-(2-pyridin-4-ylethyl)anilino]pentanoic acid?
The IUPAC name of (2S)-2-amino-5-oxo-5-[2-(2-pyridin-4-ylethyl)anilino]pentanoic acid (CID 122177342) is (2S)-2-amino-5-oxo-5-[2-(2-pyridin-4-ylethyl)anilino]pentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-oxo-5-[2-(2-pyridin-4-ylethyl)anilino]pentanoic acid?
The canonical SMILES for (2S)-2-amino-5-oxo-5-[2-(2-pyridin-4-ylethyl)anilino]pentanoic acid is N[C@@H](CCC(=O)Nc1ccccc1CCc1ccncc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-oxo-5-[2-(2-pyridin-4-ylethyl)anilino]pentanoic acid?
The InChIKey is QIKVLFFFVQCPMJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21N3O3/c19-15(18(23)24)7-8-17(22)21-16-4-2-1-3-14(16)6-5-13-9-11-20-12-10-13/h1-4,9-12,15H,5-8,19H2,(H,21,22)(H,23,24)/t15-/m0/s1.
What are the key properties of (2S)-2-amino-5-oxo-5-[2-(2-pyridin-4-ylethyl)anilino]pentanoic acid?
(2S)-2-amino-5-oxo-5-[2-(2-pyridin-4-ylethyl)anilino]pentanoic acid has a molecular weight of 327.38 g/mol, XLogP of 2.00, 8 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-[2-(2-pyridin-4-ylethyl)anilino]pentanoic acid is sourced from PubChem (CID 122177342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).