tert-butyl (2S)-2-[[(2S)-2-[[(2R)-2-(2-azidoethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C30H47N7O8 — CID 89223571

About tert-butyl (2S)-2-[[(2S)-2-[[(2R)-2-(2-azidoethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

tert-butyl (2S)-2-[[(2S)-2-[[(2R)-2-(2-azidoethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 89223571) has the molecular formula C30H47N7O8 and a molecular weight of 633.75 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-2-[[(2R)-2-(2-azidoethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[(2S)-2-[[(2R)-2-(2-azidoethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
• PubChem CID: 89223571
• Molecular Formula: C30H47N7O8
• Molecular Weight: 633.75 g/mol
• Exact Mass: 633.35
• IUPAC Name: tert-butyl (2S)-2-[[(2S)-2-[[(2R)-2-(2-azidoethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
• SMILES: C[C@@H](NC(=O)OCCN=[N+]=[N-])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C30H47N7O8/c1-20(34-28(42)43-18-17-33-37-31)24(38)36-23(19-21-13-9-8-10-14-21)25(39)35-22(26(40)44-29(2,3)4)15-11-12-16-32-27(41)45-30(5,6)7/h8-10,13-14,20,22-23H,11-12,15-19H2,1-7H3,(H,32,41)(H,34,42)(H,35,39)(H,36,38)/t20-,22+,23+/m1/s1
• InChIKey: YXADULRXTAIZSJ-PUHATCMVSA-N
• XLogP: 3.66
• TPSA: 209.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.75
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-2-[[(2R)-2-(2-azidoethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The IUPAC name of tert-butyl (2S)-2-[[(2S)-2-[[(2R)-2-(2-azidoethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 89223571) is tert-butyl (2S)-2-[[(2S)-2-[[(2R)-2-(2-azidoethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-2-[[(2R)-2-(2-azidoethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The canonical SMILES for tert-butyl (2S)-2-[[(2S)-2-[[(2R)-2-(2-azidoethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is C[C@@H](NC(=O)OCCN=[N+]=[N-])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-2-[[(2S)-2-[[(2R)-2-(2-azidoethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The InChIKey is YXADULRXTAIZSJ-PUHATCMVSA-N. The full InChI is InChI=1S/C30H47N7O8/c1-20(34-28(42)43-18-17-33-37-31)24(38)36-23(19-21-13-9-8-10-14-21)25(39)35-22(26(40)44-29(2,3)4)15-11-12-16-32-27(41)45-30(5,6)7/h8-10,13-14,20,22-23H,11-12,15-19H2,1-7H3,(H,32,41)(H,34,42)(H,35,39)(H,36,38)/t20-,22+,23+/m1/s1.

What are the key properties of tert-butyl (2S)-2-[[(2S)-2-[[(2R)-2-(2-azidoethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

tert-butyl (2S)-2-[[(2S)-2-[[(2R)-2-(2-azidoethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 633.75 g/mol, XLogP of 3.66, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[(2S)-2-[[(2R)-2-(2-azidoethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 89223571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).