(2S)-2-amino-5-[4-(2-hydroxy-2-phenylethoxy)anilino]-5-oxopentanoic acid

C19H22N2O5 — CID 24901622

IUPAC(2S)-2-amino-5-[4-(2-hydroxy-2-phenylethoxy)anilino]-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)Nc1ccc(OCC(O)c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C19H22N2O5/c20-16(19(24)25)10-11-18(23)21-14-6-8-15(9-7-14)26-12-17(22)13-4-2-1-3-5-13/h1-9,16-17,22H,10-12,20H2,(H,21,23)(H,24,25)/t16-,17?/m0/s1
InChIKeyHHPPMARBWOSMFL-BHWOMJMDSA-N
MW358.39 g/mol
LogP1.93
Rot. Bonds9

About (2S)-2-amino-5-[4-(2-hydroxy-2-phenylethoxy)anilino]-5-oxopentanoic acid

(2S)-2-amino-5-[4-(2-hydroxy-2-phenylethoxy)anilino]-5-oxopentanoic acid (PubChem CID 24901622) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is (2S)-2-amino-5-[4-(2-hydroxy-2-phenylethoxy)anilino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[4-(2-hydroxy-2-phenylethoxy)anilino]-5-oxopentanoic acid
PubChem CID24901622
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Name(2S)-2-amino-5-[4-(2-hydroxy-2-phenylethoxy)anilino]-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)Nc1ccc(OCC(O)c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C19H22N2O5/c20-16(19(24)25)10-11-18(23)21-14-6-8-15(9-7-14)26-12-17(22)13-4-2-1-3-5-13/h1-9,16-17,22H,10-12,20H2,(H,21,23)(H,24,25)/t16-,17?/m0/s1
InChIKeyHHPPMARBWOSMFL-BHWOMJMDSA-N
XLogP1.93
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[4-(2-hydroxy-2-phenylethoxy)anilino]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-[4-(2-hydroxy-2-phenylethoxy)anilino]-5-oxopentanoic acid (CID 24901622) is (2S)-2-amino-5-[4-(2-hydroxy-2-phenylethoxy)anilino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[4-(2-hydroxy-2-phenylethoxy)anilino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[4-(2-hydroxy-2-phenylethoxy)anilino]-5-oxopentanoic acid is N[C@@H](CCC(=O)Nc1ccc(OCC(O)c2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-[4-(2-hydroxy-2-phenylethoxy)anilino]-5-oxopentanoic acid?
The InChIKey is HHPPMARBWOSMFL-BHWOMJMDSA-N. The full InChI is InChI=1S/C19H22N2O5/c20-16(19(24)25)10-11-18(23)21-14-6-8-15(9-7-14)26-12-17(22)13-4-2-1-3-5-13/h1-9,16-17,22H,10-12,20H2,(H,21,23)(H,24,25)/t16-,17?/m0/s1.
What are the key properties of (2S)-2-amino-5-[4-(2-hydroxy-2-phenylethoxy)anilino]-5-oxopentanoic acid?
(2S)-2-amino-5-[4-(2-hydroxy-2-phenylethoxy)anilino]-5-oxopentanoic acid has a molecular weight of 358.39 g/mol, XLogP of 1.93, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[4-(2-hydroxy-2-phenylethoxy)anilino]-5-oxopentanoic acid is sourced from PubChem (CID 24901622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).