ethyl (2S)-2-[[(2S,3S)-2,3-diacetyloxy-4-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate

C30H36N2O10 — CID 501435

About ethyl (2S)-2-[[(2S,3S)-2,3-diacetyloxy-4-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate

ethyl (2S)-2-[[(2S,3S)-2,3-diacetyloxy-4-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate (PubChem CID 501435) has the molecular formula C30H36N2O10 and a molecular weight of 584.62 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2S,3S)-2,3-diacetyloxy-4-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[(2S,3S)-2,3-diacetyloxy-4-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate
• PubChem CID: 501435
• Molecular Formula: C30H36N2O10
• Molecular Weight: 584.62 g/mol
• Exact Mass: 584.24
• IUPAC Name: ethyl (2S)-2-[[(2S,3S)-2,3-diacetyloxy-4-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate
• SMILES: CCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC
• InChI: InChI=1S/C30H36N2O10/c1-5-39-29(37)23(17-21-13-9-7-10-14-21)31-27(35)25(41-19(3)33)26(42-20(4)34)28(36)32-24(30(38)40-6-2)18-22-15-11-8-12-16-22/h7-16,23-26H,5-6,17-18H2,1-4H3,(H,31,35)(H,32,36)/t23-,24-,25-,26-/m0/s1
• InChIKey: QGRNJVXGADKLSR-CQJMVLFOSA-N
• XLogP: 1.43
• TPSA: 163.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.62
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(2S,3S)-2,3-diacetyloxy-4-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate?

The IUPAC name of ethyl (2S)-2-[[(2S,3S)-2,3-diacetyloxy-4-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate (CID 501435) is ethyl (2S)-2-[[(2S,3S)-2,3-diacetyloxy-4-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate.

What is the SMILES notation for ethyl (2S)-2-[[(2S,3S)-2,3-diacetyloxy-4-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate?

The canonical SMILES for ethyl (2S)-2-[[(2S,3S)-2,3-diacetyloxy-4-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate is CCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC.

What is the InChIKey of ethyl (2S)-2-[[(2S,3S)-2,3-diacetyloxy-4-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate?

The InChIKey is QGRNJVXGADKLSR-CQJMVLFOSA-N. The full InChI is InChI=1S/C30H36N2O10/c1-5-39-29(37)23(17-21-13-9-7-10-14-21)31-27(35)25(41-19(3)33)26(42-20(4)34)28(36)32-24(30(38)40-6-2)18-22-15-11-8-12-16-22/h7-16,23-26H,5-6,17-18H2,1-4H3,(H,31,35)(H,32,36)/t23-,24-,25-,26-/m0/s1.

What are the key properties of ethyl (2S)-2-[[(2S,3S)-2,3-diacetyloxy-4-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate?

ethyl (2S)-2-[[(2S,3S)-2,3-diacetyloxy-4-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate has a molecular weight of 584.62 g/mol, XLogP of 1.43, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[(2S,3S)-2,3-diacetyloxy-4-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 501435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).