(4S)-4-amino-5-oxo-5-[4-(2-quinolin-4-ylethenyl)anilino]pentanoic acid

C22H21N3O3 — CID 66963331

IUPAC(4S)-4-amino-5-oxo-5-[4-(2-quinolin-4-ylethenyl)anilino]pentanoic acid
SMILESN[C@@H](CCC(=O)O)C(=O)Nc1ccc(C=Cc2ccnc3ccccc23)cc1
InChIInChI=1S/C22H21N3O3/c23-19(11-12-21(26)27)22(28)25-17-9-6-15(7-10-17)5-8-16-13-14-24-20-4-2-1-3-18(16)20/h1-10,13-14,19H,11-12,23H2,(H,25,28)(H,26,27)/t19-/m0/s1
InChIKeyZFUJLTLGDDMRHW-IBGZPJMESA-N
MW375.43 g/mol
LogP3.54
Rot. Bonds7

About (4S)-4-amino-5-oxo-5-[4-(2-quinolin-4-ylethenyl)anilino]pentanoic acid

(4S)-4-amino-5-oxo-5-[4-(2-quinolin-4-ylethenyl)anilino]pentanoic acid (PubChem CID 66963331) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is (4S)-4-amino-5-oxo-5-[4-(2-quinolin-4-ylethenyl)anilino]pentanoic acid.

Molecular Properties

Compound Name(4S)-4-amino-5-oxo-5-[4-(2-quinolin-4-ylethenyl)anilino]pentanoic acid
PubChem CID66963331
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name(4S)-4-amino-5-oxo-5-[4-(2-quinolin-4-ylethenyl)anilino]pentanoic acid
SMILESN[C@@H](CCC(=O)O)C(=O)Nc1ccc(C=Cc2ccnc3ccccc23)cc1
InChIInChI=1S/C22H21N3O3/c23-19(11-12-21(26)27)22(28)25-17-9-6-15(7-10-17)5-8-16-13-14-24-20-4-2-1-3-18(16)20/h1-10,13-14,19H,11-12,23H2,(H,25,28)(H,26,27)/t19-/m0/s1
InChIKeyZFUJLTLGDDMRHW-IBGZPJMESA-N
XLogP3.54
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-oxo-5-[4-(2-quinolin-4-ylethenyl)anilino]pentanoic acid?
The IUPAC name of (4S)-4-amino-5-oxo-5-[4-(2-quinolin-4-ylethenyl)anilino]pentanoic acid (CID 66963331) is (4S)-4-amino-5-oxo-5-[4-(2-quinolin-4-ylethenyl)anilino]pentanoic acid.
What is the SMILES notation for (4S)-4-amino-5-oxo-5-[4-(2-quinolin-4-ylethenyl)anilino]pentanoic acid?
The canonical SMILES for (4S)-4-amino-5-oxo-5-[4-(2-quinolin-4-ylethenyl)anilino]pentanoic acid is N[C@@H](CCC(=O)O)C(=O)Nc1ccc(C=Cc2ccnc3ccccc23)cc1.
What is the InChIKey of (4S)-4-amino-5-oxo-5-[4-(2-quinolin-4-ylethenyl)anilino]pentanoic acid?
The InChIKey is ZFUJLTLGDDMRHW-IBGZPJMESA-N. The full InChI is InChI=1S/C22H21N3O3/c23-19(11-12-21(26)27)22(28)25-17-9-6-15(7-10-17)5-8-16-13-14-24-20-4-2-1-3-18(16)20/h1-10,13-14,19H,11-12,23H2,(H,25,28)(H,26,27)/t19-/m0/s1.
What are the key properties of (4S)-4-amino-5-oxo-5-[4-(2-quinolin-4-ylethenyl)anilino]pentanoic acid?
(4S)-4-amino-5-oxo-5-[4-(2-quinolin-4-ylethenyl)anilino]pentanoic acid has a molecular weight of 375.43 g/mol, XLogP of 3.54, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-oxo-5-[4-(2-quinolin-4-ylethenyl)anilino]pentanoic acid is sourced from PubChem (CID 66963331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).