(2S)-2-(2-phenylbutanoylamino)-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid

C29H27N3O4 — CID 11409039

IUPAC(2S)-2-(2-phenylbutanoylamino)-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid
SMILESCCC(C(=O)N[C@@H](Cc1ccc(NC(=O)c2ccnc3ccccc23)cc1)C(=O)O)c1ccccc1
InChIInChI=1S/C29H27N3O4/c1-2-22(20-8-4-3-5-9-20)27(33)32-26(29(35)36)18-19-12-14-21(15-13-19)31-28(34)24-16-17-30-25-11-7-6-10-23(24)25/h3-17,22,26H,2,18H2,1H3,(H,31,34)(H,32,33)(H,35,36)/t22?,26-/m0/s1
InChIKeyXXJGCBGBDMLAMQ-XGCAABAXSA-N
MW481.55 g/mol
LogP4.79
Rot. Bonds9

About (2S)-2-(2-phenylbutanoylamino)-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid

(2S)-2-(2-phenylbutanoylamino)-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid (PubChem CID 11409039) has the molecular formula C29H27N3O4 and a molecular weight of 481.55 g/mol. Its IUPAC name is (2S)-2-(2-phenylbutanoylamino)-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-phenylbutanoylamino)-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid
PubChem CID11409039
Molecular FormulaC29H27N3O4
Molecular Weight481.55 g/mol
Exact Mass481.20
IUPAC Name(2S)-2-(2-phenylbutanoylamino)-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid
SMILESCCC(C(=O)N[C@@H](Cc1ccc(NC(=O)c2ccnc3ccccc23)cc1)C(=O)O)c1ccccc1
InChIInChI=1S/C29H27N3O4/c1-2-22(20-8-4-3-5-9-20)27(33)32-26(29(35)36)18-19-12-14-21(15-13-19)31-28(34)24-16-17-30-25-11-7-6-10-23(24)25/h3-17,22,26H,2,18H2,1H3,(H,31,34)(H,32,33)(H,35,36)/t22?,26-/m0/s1
InChIKeyXXJGCBGBDMLAMQ-XGCAABAXSA-N
XLogP4.79
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-phenylbutanoylamino)-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid?
The IUPAC name of (2S)-2-(2-phenylbutanoylamino)-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid (CID 11409039) is (2S)-2-(2-phenylbutanoylamino)-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(2-phenylbutanoylamino)-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(2-phenylbutanoylamino)-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid is CCC(C(=O)N[C@@H](Cc1ccc(NC(=O)c2ccnc3ccccc23)cc1)C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-(2-phenylbutanoylamino)-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid?
The InChIKey is XXJGCBGBDMLAMQ-XGCAABAXSA-N. The full InChI is InChI=1S/C29H27N3O4/c1-2-22(20-8-4-3-5-9-20)27(33)32-26(29(35)36)18-19-12-14-21(15-13-19)31-28(34)24-16-17-30-25-11-7-6-10-23(24)25/h3-17,22,26H,2,18H2,1H3,(H,31,34)(H,32,33)(H,35,36)/t22?,26-/m0/s1.
What are the key properties of (2S)-2-(2-phenylbutanoylamino)-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid?
(2S)-2-(2-phenylbutanoylamino)-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid has a molecular weight of 481.55 g/mol, XLogP of 4.79, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-phenylbutanoylamino)-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid is sourced from PubChem (CID 11409039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).