[4-(propanoyloxymethyl)phenyl] (2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoate

C29H38N4O8 — CID 89161773

About [4-(propanoyloxymethyl)phenyl] (2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoate

[4-(propanoyloxymethyl)phenyl] (2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoate (PubChem CID 89161773) has the molecular formula C29H38N4O8 and a molecular weight of 570.64 g/mol. Its IUPAC name is [4-(propanoyloxymethyl)phenyl] (2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoate.

Molecular Properties

• Compound Name: [4-(propanoyloxymethyl)phenyl] (2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoate
• PubChem CID: 89161773
• Molecular Formula: C29H38N4O8
• Molecular Weight: 570.64 g/mol
• Exact Mass: 570.27
• IUPAC Name: [4-(propanoyloxymethyl)phenyl] (2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoate
• SMILES: CCC(=O)OCc1ccc(OC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)cc1
• InChI: InChI=1S/C29H38N4O8/c1-4-24(34)39-17-21-12-14-22(15-13-21)41-27(36)23(11-8-16-31-28(30)37)32-26(35)25(19(2)3)33-29(38)40-18-20-9-6-5-7-10-20/h5-7,9-10,12-15,19,23,25H,4,8,11,16-18H2,1-3H3,(H,32,35)(H,33,38)(H3,30,31,37)/t23-,25-/m0/s1
• InChIKey: TXAFGSVVGZGMGN-ZCYQVOJMSA-N
• XLogP: 2.93
• TPSA: 175.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.64
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(propanoyloxymethyl)phenyl] (2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoate?

The IUPAC name of [4-(propanoyloxymethyl)phenyl] (2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoate (CID 89161773) is [4-(propanoyloxymethyl)phenyl] (2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoate.

What is the SMILES notation for [4-(propanoyloxymethyl)phenyl] (2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoate?

The canonical SMILES for [4-(propanoyloxymethyl)phenyl] (2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoate is CCC(=O)OCc1ccc(OC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)cc1.

What is the InChIKey of [4-(propanoyloxymethyl)phenyl] (2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoate?

The InChIKey is TXAFGSVVGZGMGN-ZCYQVOJMSA-N. The full InChI is InChI=1S/C29H38N4O8/c1-4-24(34)39-17-21-12-14-22(15-13-21)41-27(36)23(11-8-16-31-28(30)37)32-26(35)25(19(2)3)33-29(38)40-18-20-9-6-5-7-10-20/h5-7,9-10,12-15,19,23,25H,4,8,11,16-18H2,1-3H3,(H,32,35)(H,33,38)(H3,30,31,37)/t23-,25-/m0/s1.

What are the key properties of [4-(propanoyloxymethyl)phenyl] (2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoate?

[4-(propanoyloxymethyl)phenyl] (2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoate has a molecular weight of 570.64 g/mol, XLogP of 2.93, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(propanoyloxymethyl)phenyl] (2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoate is sourced from PubChem (CID 89161773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).