(4S)-5-amino-4-[3-[4-(5-methylthiophen-2-yl)phenyl]propanoylamino]-5-oxopentanoic acid

C19H22N2O4S — CID 57336492

IUPAC(4S)-5-amino-4-[3-[4-(5-methylthiophen-2-yl)phenyl]propanoylamino]-5-oxopentanoic acid
SMILESCc1ccc(-c2ccc(CCC(=O)N[C@@H](CCC(=O)O)C(N)=O)cc2)s1
InChIInChI=1S/C19H22N2O4S/c1-12-2-9-16(26-12)14-6-3-13(4-7-14)5-10-17(22)21-15(19(20)25)8-11-18(23)24/h2-4,6-7,9,15H,5,8,10-11H2,1H3,(H2,20,25)(H,21,22)(H,23,24)/t15-/m0/s1
InChIKeyXNDAUZRSIAEAAR-HNNXBMFYSA-N
MW374.46 g/mol
LogP2.49
Rot. Bonds9

About (4S)-5-amino-4-[3-[4-(5-methylthiophen-2-yl)phenyl]propanoylamino]-5-oxopentanoic acid

(4S)-5-amino-4-[3-[4-(5-methylthiophen-2-yl)phenyl]propanoylamino]-5-oxopentanoic acid (PubChem CID 57336492) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is (4S)-5-amino-4-[3-[4-(5-methylthiophen-2-yl)phenyl]propanoylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-amino-4-[3-[4-(5-methylthiophen-2-yl)phenyl]propanoylamino]-5-oxopentanoic acid
PubChem CID57336492
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name(4S)-5-amino-4-[3-[4-(5-methylthiophen-2-yl)phenyl]propanoylamino]-5-oxopentanoic acid
SMILESCc1ccc(-c2ccc(CCC(=O)N[C@@H](CCC(=O)O)C(N)=O)cc2)s1
InChIInChI=1S/C19H22N2O4S/c1-12-2-9-16(26-12)14-6-3-13(4-7-14)5-10-17(22)21-15(19(20)25)8-11-18(23)24/h2-4,6-7,9,15H,5,8,10-11H2,1H3,(H2,20,25)(H,21,22)(H,23,24)/t15-/m0/s1
InChIKeyXNDAUZRSIAEAAR-HNNXBMFYSA-N
XLogP2.49
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-amino-4-[3-[4-(5-methylthiophen-2-yl)phenyl]propanoylamino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-amino-4-[3-[4-(5-methylthiophen-2-yl)phenyl]propanoylamino]-5-oxopentanoic acid (CID 57336492) is (4S)-5-amino-4-[3-[4-(5-methylthiophen-2-yl)phenyl]propanoylamino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-amino-4-[3-[4-(5-methylthiophen-2-yl)phenyl]propanoylamino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-amino-4-[3-[4-(5-methylthiophen-2-yl)phenyl]propanoylamino]-5-oxopentanoic acid is Cc1ccc(-c2ccc(CCC(=O)N[C@@H](CCC(=O)O)C(N)=O)cc2)s1.
What is the InChIKey of (4S)-5-amino-4-[3-[4-(5-methylthiophen-2-yl)phenyl]propanoylamino]-5-oxopentanoic acid?
The InChIKey is XNDAUZRSIAEAAR-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-12-2-9-16(26-12)14-6-3-13(4-7-14)5-10-17(22)21-15(19(20)25)8-11-18(23)24/h2-4,6-7,9,15H,5,8,10-11H2,1H3,(H2,20,25)(H,21,22)(H,23,24)/t15-/m0/s1.
What are the key properties of (4S)-5-amino-4-[3-[4-(5-methylthiophen-2-yl)phenyl]propanoylamino]-5-oxopentanoic acid?
(4S)-5-amino-4-[3-[4-(5-methylthiophen-2-yl)phenyl]propanoylamino]-5-oxopentanoic acid has a molecular weight of 374.46 g/mol, XLogP of 2.49, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-amino-4-[3-[4-(5-methylthiophen-2-yl)phenyl]propanoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 57336492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).