(2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propan-2-yl]-3-phenylpropanamide

C21H24N4O5S — CID 11669443

IUPAC(2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propan-2-yl]-3-phenylpropanamide
SMILESNC(=O)[C@H](Cc1ccc(C2CC(=O)NS2(=O)=O)cc1)NC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C21H24N4O5S/c22-16(10-13-4-2-1-3-5-13)21(28)24-17(20(23)27)11-14-6-8-15(9-7-14)18-12-19(26)25-31(18,29)30/h1-9,16-18H,10-12,22H2,(H2,23,27)(H,24,28)(H,25,26)/t16-,17-,18?/m0/s1
InChIKeyHVAGYPIRUYTKKS-UBFHEZILSA-N
MW444.51 g/mol
LogP-0.34
Rot. Bonds8

About (2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propan-2-yl]-3-phenylpropanamide

(2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propan-2-yl]-3-phenylpropanamide (PubChem CID 11669443) has the molecular formula C21H24N4O5S and a molecular weight of 444.51 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propan-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propan-2-yl]-3-phenylpropanamide
PubChem CID11669443
Molecular FormulaC21H24N4O5S
Molecular Weight444.51 g/mol
Exact Mass444.15
IUPAC Name(2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propan-2-yl]-3-phenylpropanamide
SMILESNC(=O)[C@H](Cc1ccc(C2CC(=O)NS2(=O)=O)cc1)NC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C21H24N4O5S/c22-16(10-13-4-2-1-3-5-13)21(28)24-17(20(23)27)11-14-6-8-15(9-7-14)18-12-19(26)25-31(18,29)30/h1-9,16-18H,10-12,22H2,(H2,23,27)(H,24,28)(H,25,26)/t16-,17-,18?/m0/s1
InChIKeyHVAGYPIRUYTKKS-UBFHEZILSA-N
XLogP-0.34
TPSA161.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 5-0.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propan-2-yl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propan-2-yl]-3-phenylpropanamide (CID 11669443) is (2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propan-2-yl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propan-2-yl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propan-2-yl]-3-phenylpropanamide is NC(=O)[C@H](Cc1ccc(C2CC(=O)NS2(=O)=O)cc1)NC(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of (2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propan-2-yl]-3-phenylpropanamide?
The InChIKey is HVAGYPIRUYTKKS-UBFHEZILSA-N. The full InChI is InChI=1S/C21H24N4O5S/c22-16(10-13-4-2-1-3-5-13)21(28)24-17(20(23)27)11-14-6-8-15(9-7-14)18-12-19(26)25-31(18,29)30/h1-9,16-18H,10-12,22H2,(H2,23,27)(H,24,28)(H,25,26)/t16-,17-,18?/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propan-2-yl]-3-phenylpropanamide?
(2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propan-2-yl]-3-phenylpropanamide has a molecular weight of 444.51 g/mol, XLogP of -0.34, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 11669443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).