lithium (2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)-4-(prop-2-enoxycarbonylamino)butanoyl]amino]butanoate

C25H35LiN4O9 — CID 155904446

About lithium (2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)-4-(prop-2-enoxycarbonylamino)butanoyl]amino]butanoate

lithium (2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)-4-(prop-2-enoxycarbonylamino)butanoyl]amino]butanoate (PubChem CID 155904446) has the molecular formula C25H35LiN4O9 and a molecular weight of 542.52 g/mol. Its IUPAC name is lithium (2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)-4-(prop-2-enoxycarbonylamino)butanoyl]amino]butanoate.

Molecular Properties

• Compound Name: lithium (2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)-4-(prop-2-enoxycarbonylamino)butanoyl]amino]butanoate
• PubChem CID: 155904446
• Molecular Formula: C25H35LiN4O9
• Molecular Weight: 542.52 g/mol
• Exact Mass: 542.26
• IUPAC Name: lithium (2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)-4-(prop-2-enoxycarbonylamino)butanoyl]amino]butanoate
• SMILES: C=CCOC(=O)NCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)[O-].[Li+]
• InChI: InChI=1S/C25H36N4O9.Li/c1-5-15-36-22(33)26-13-11-18(29-24(35)37-16-17-9-7-6-8-10-17)20(30)28-19(21(31)32)12-14-27-23(34)38-25(2,3)4;/h5-10,18-19H,1,11-16H2,2-4H3,(H,26,33)(H,27,34)(H,28,30)(H,29,35)(H,31,32);/q;+1/p-1/t18-,19-;/m0./s1
• InChIKey: YSJUJZWEUDXARO-HLRBRJAUSA-M
• XLogP: -2.26
• TPSA: 184.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.52
LogP ≤ 5	-2.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium (2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)-4-(prop-2-enoxycarbonylamino)butanoyl]amino]butanoate?

The IUPAC name of lithium (2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)-4-(prop-2-enoxycarbonylamino)butanoyl]amino]butanoate (CID 155904446) is lithium (2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)-4-(prop-2-enoxycarbonylamino)butanoyl]amino]butanoate.

What is the SMILES notation for lithium (2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)-4-(prop-2-enoxycarbonylamino)butanoyl]amino]butanoate?

The canonical SMILES for lithium (2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)-4-(prop-2-enoxycarbonylamino)butanoyl]amino]butanoate is C=CCOC(=O)NCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)[O-].[Li+].

What is the InChIKey of lithium (2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)-4-(prop-2-enoxycarbonylamino)butanoyl]amino]butanoate?

The InChIKey is YSJUJZWEUDXARO-HLRBRJAUSA-M. The full InChI is InChI=1S/C25H36N4O9.Li/c1-5-15-36-22(33)26-13-11-18(29-24(35)37-16-17-9-7-6-8-10-17)20(30)28-19(21(31)32)12-14-27-23(34)38-25(2,3)4;/h5-10,18-19H,1,11-16H2,2-4H3,(H,26,33)(H,27,34)(H,28,30)(H,29,35)(H,31,32);/q;+1/p-1/t18-,19-;/m0./s1.

What are the key properties of lithium (2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)-4-(prop-2-enoxycarbonylamino)butanoyl]amino]butanoate?

lithium (2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)-4-(prop-2-enoxycarbonylamino)butanoyl]amino]butanoate has a molecular weight of 542.52 g/mol, XLogP of -2.26, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for lithium (2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)-4-(prop-2-enoxycarbonylamino)butanoyl]amino]butanoate is sourced from PubChem (CID 155904446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).