4-amino-4-oxo-3-[[[4-(3-oxo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-(thiophene-2-carbonyl)amino]methyl]butanoic acid

C21H17N3O6S2 — CID 71113077

IUPAC4-amino-4-oxo-3-[[[4-(3-oxo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-(thiophene-2-carbonyl)amino]methyl]butanoic acid
SMILESNC(=O)C(CC(=O)O)CN(C(=O)c1cccs1)c1nc(C2Oc3ccccc3C2=O)cs1
InChIInChI=1S/C21H17N3O6S2/c22-19(28)11(8-16(25)26)9-24(20(29)15-6-3-7-31-15)21-23-13(10-32-21)18-17(27)12-4-1-2-5-14(12)30-18/h1-7,10-11,18H,8-9H2,(H2,22,28)(H,25,26)
InChIKeyUGDPNARKPPNBFU-UHFFFAOYSA-N
MW471.52 g/mol
LogP2.74
Rot. Bonds8

About 4-amino-4-oxo-3-[[[4-(3-oxo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-(thiophene-2-carbonyl)amino]methyl]butanoic acid

4-amino-4-oxo-3-[[[4-(3-oxo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-(thiophene-2-carbonyl)amino]methyl]butanoic acid (PubChem CID 71113077) has the molecular formula C21H17N3O6S2 and a molecular weight of 471.52 g/mol. Its IUPAC name is 4-amino-4-oxo-3-[[[4-(3-oxo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-(thiophene-2-carbonyl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name4-amino-4-oxo-3-[[[4-(3-oxo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-(thiophene-2-carbonyl)amino]methyl]butanoic acid
PubChem CID71113077
Molecular FormulaC21H17N3O6S2
Molecular Weight471.52 g/mol
Exact Mass471.06
IUPAC Name4-amino-4-oxo-3-[[[4-(3-oxo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-(thiophene-2-carbonyl)amino]methyl]butanoic acid
SMILESNC(=O)C(CC(=O)O)CN(C(=O)c1cccs1)c1nc(C2Oc3ccccc3C2=O)cs1
InChIInChI=1S/C21H17N3O6S2/c22-19(28)11(8-16(25)26)9-24(20(29)15-6-3-7-31-15)21-23-13(10-32-21)18-17(27)12-4-1-2-5-14(12)30-18/h1-7,10-11,18H,8-9H2,(H2,22,28)(H,25,26)
InChIKeyUGDPNARKPPNBFU-UHFFFAOYSA-N
XLogP2.74
TPSA139.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-amino-4-oxo-3-[[[4-(3-oxo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-(thiophene-2-carbonyl)amino]methyl]butanoic acid?
The IUPAC name of 4-amino-4-oxo-3-[[[4-(3-oxo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-(thiophene-2-carbonyl)amino]methyl]butanoic acid (CID 71113077) is 4-amino-4-oxo-3-[[[4-(3-oxo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-(thiophene-2-carbonyl)amino]methyl]butanoic acid.
What is the SMILES notation for 4-amino-4-oxo-3-[[[4-(3-oxo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-(thiophene-2-carbonyl)amino]methyl]butanoic acid?
The canonical SMILES for 4-amino-4-oxo-3-[[[4-(3-oxo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-(thiophene-2-carbonyl)amino]methyl]butanoic acid is NC(=O)C(CC(=O)O)CN(C(=O)c1cccs1)c1nc(C2Oc3ccccc3C2=O)cs1.
What is the InChIKey of 4-amino-4-oxo-3-[[[4-(3-oxo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-(thiophene-2-carbonyl)amino]methyl]butanoic acid?
The InChIKey is UGDPNARKPPNBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O6S2/c22-19(28)11(8-16(25)26)9-24(20(29)15-6-3-7-31-15)21-23-13(10-32-21)18-17(27)12-4-1-2-5-14(12)30-18/h1-7,10-11,18H,8-9H2,(H2,22,28)(H,25,26).
What are the key properties of 4-amino-4-oxo-3-[[[4-(3-oxo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-(thiophene-2-carbonyl)amino]methyl]butanoic acid?
4-amino-4-oxo-3-[[[4-(3-oxo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-(thiophene-2-carbonyl)amino]methyl]butanoic acid has a molecular weight of 471.52 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-oxo-3-[[[4-(3-oxo-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-(thiophene-2-carbonyl)amino]methyl]butanoic acid is sourced from PubChem (CID 71113077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).