(4S)-5-amino-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoic acid

C24H24N2O4S — CID 50991770

IUPAC(4S)-5-amino-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoic acid
SMILESNC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1
InChIInChI=1S/C24H24N2O4S/c25-24(30)20(11-13-23(28)29)26-22(27)12-8-16-6-9-18(10-7-16)21-14-19(15-31-21)17-4-2-1-3-5-17/h1-7,9-10,14-15,20H,8,11-13H2,(H2,25,30)(H,26,27)(H,28,29)/t20-/m0/s1
InChIKeyKDDWLGBIYXTPJG-FQEVSTJZSA-N
MW436.53 g/mol
LogP3.85
Rot. Bonds10

About (4S)-5-amino-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoic acid

(4S)-5-amino-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoic acid (PubChem CID 50991770) has the molecular formula C24H24N2O4S and a molecular weight of 436.53 g/mol. Its IUPAC name is (4S)-5-amino-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoic acid.

Molecular Properties

Compound Name(4S)-5-amino-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoic acid
PubChem CID50991770
Molecular FormulaC24H24N2O4S
Molecular Weight436.53 g/mol
Exact Mass436.15
IUPAC Name(4S)-5-amino-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoic acid
SMILESNC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1
InChIInChI=1S/C24H24N2O4S/c25-24(30)20(11-13-23(28)29)26-22(27)12-8-16-6-9-18(10-7-16)21-14-19(15-31-21)17-4-2-1-3-5-17/h1-7,9-10,14-15,20H,8,11-13H2,(H2,25,30)(H,26,27)(H,28,29)/t20-/m0/s1
InChIKeyKDDWLGBIYXTPJG-FQEVSTJZSA-N
XLogP3.85
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-amino-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoic acid?
The IUPAC name of (4S)-5-amino-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoic acid (CID 50991770) is (4S)-5-amino-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoic acid.
What is the SMILES notation for (4S)-5-amino-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoic acid?
The canonical SMILES for (4S)-5-amino-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoic acid is NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1.
What is the InChIKey of (4S)-5-amino-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoic acid?
The InChIKey is KDDWLGBIYXTPJG-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H24N2O4S/c25-24(30)20(11-13-23(28)29)26-22(27)12-8-16-6-9-18(10-7-16)21-14-19(15-31-21)17-4-2-1-3-5-17/h1-7,9-10,14-15,20H,8,11-13H2,(H2,25,30)(H,26,27)(H,28,29)/t20-/m0/s1.
What are the key properties of (4S)-5-amino-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoic acid?
(4S)-5-amino-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoic acid has a molecular weight of 436.53 g/mol, XLogP of 3.85, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-amino-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoic acid is sourced from PubChem (CID 50991770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).