ethyl (2S)-2-[[[5-[2-amino-5-(2,2-dimethylbutanoyl)-1,3-thiazol-4-yl]furan-2-yl]-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate

C23H35N4O7PS — CID 58972107

About ethyl (2S)-2-[[[5-[2-amino-5-(2,2-dimethylbutanoyl)-1,3-thiazol-4-yl]furan-2-yl]-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate

ethyl (2S)-2-[[[5-[2-amino-5-(2,2-dimethylbutanoyl)-1,3-thiazol-4-yl]furan-2-yl]-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate (PubChem CID 58972107) has the molecular formula C23H35N4O7PS and a molecular weight of 542.60 g/mol. Its IUPAC name is ethyl (2S)-2-[[[5-[2-amino-5-(2,2-dimethylbutanoyl)-1,3-thiazol-4-yl]furan-2-yl]-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[[5-[2-amino-5-(2,2-dimethylbutanoyl)-1,3-thiazol-4-yl]furan-2-yl]-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
• PubChem CID: 58972107
• Molecular Formula: C23H35N4O7PS
• Molecular Weight: 542.60 g/mol
• Exact Mass: 542.20
• IUPAC Name: ethyl (2S)-2-[[[5-[2-amino-5-(2,2-dimethylbutanoyl)-1,3-thiazol-4-yl]furan-2-yl]-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
• SMILES: CCOC(=O)[C@H](C)NP(=O)(N[C@@H](C)C(=O)OCC)c1ccc(-c2nc(N)sc2C(=O)C(C)(C)CC)o1
• InChI: InChI=1S/C23H35N4O7PS/c1-8-23(6,7)19(28)18-17(25-22(24)36-18)15-11-12-16(34-15)35(31,26-13(4)20(29)32-9-2)27-14(5)21(30)33-10-3/h11-14H,8-10H2,1-7H3,(H2,24,25)(H2,26,27,31)/t13-,14-/m0/s1
• InChIKey: JZPNZWQTFIPTJT-KBPBESRZSA-N
• XLogP: 3.51
• TPSA: 162.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.60
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[[5-[2-amino-5-(2,2-dimethylbutanoyl)-1,3-thiazol-4-yl]furan-2-yl]-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?

The IUPAC name of ethyl (2S)-2-[[[5-[2-amino-5-(2,2-dimethylbutanoyl)-1,3-thiazol-4-yl]furan-2-yl]-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate (CID 58972107) is ethyl (2S)-2-[[[5-[2-amino-5-(2,2-dimethylbutanoyl)-1,3-thiazol-4-yl]furan-2-yl]-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate.

What is the SMILES notation for ethyl (2S)-2-[[[5-[2-amino-5-(2,2-dimethylbutanoyl)-1,3-thiazol-4-yl]furan-2-yl]-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?

The canonical SMILES for ethyl (2S)-2-[[[5-[2-amino-5-(2,2-dimethylbutanoyl)-1,3-thiazol-4-yl]furan-2-yl]-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate is CCOC(=O)[C@H](C)NP(=O)(N[C@@H](C)C(=O)OCC)c1ccc(-c2nc(N)sc2C(=O)C(C)(C)CC)o1.

What is the InChIKey of ethyl (2S)-2-[[[5-[2-amino-5-(2,2-dimethylbutanoyl)-1,3-thiazol-4-yl]furan-2-yl]-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?

The InChIKey is JZPNZWQTFIPTJT-KBPBESRZSA-N. The full InChI is InChI=1S/C23H35N4O7PS/c1-8-23(6,7)19(28)18-17(25-22(24)36-18)15-11-12-16(34-15)35(31,26-13(4)20(29)32-9-2)27-14(5)21(30)33-10-3/h11-14H,8-10H2,1-7H3,(H2,24,25)(H2,26,27,31)/t13-,14-/m0/s1.

What are the key properties of ethyl (2S)-2-[[[5-[2-amino-5-(2,2-dimethylbutanoyl)-1,3-thiazol-4-yl]furan-2-yl]-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?

ethyl (2S)-2-[[[5-[2-amino-5-(2,2-dimethylbutanoyl)-1,3-thiazol-4-yl]furan-2-yl]-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate has a molecular weight of 542.60 g/mol, XLogP of 3.51, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[[5-[2-amino-5-(2,2-dimethylbutanoyl)-1,3-thiazol-4-yl]furan-2-yl]-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate is sourced from PubChem (CID 58972107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).