(4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-(cyclohexanecarbonyloxy)pentanoic acid

C29H43NO10 — CID 66947384

About (4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-(cyclohexanecarbonyloxy)pentanoic acid

(4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-(cyclohexanecarbonyloxy)pentanoic acid (PubChem CID 66947384) has the molecular formula C29H43NO10 and a molecular weight of 565.66 g/mol. Its IUPAC name is (4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-(cyclohexanecarbonyloxy)pentanoic acid.

Molecular Properties

• Compound Name: (4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-(cyclohexanecarbonyloxy)pentanoic acid
• PubChem CID: 66947384
• Molecular Formula: C29H43NO10
• Molecular Weight: 565.66 g/mol
• Exact Mass: 565.29
• IUPAC Name: (4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-(cyclohexanecarbonyloxy)pentanoic acid
• SMILES: CC(C)COC(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)C2CCCCC2)C(=O)O)cc1OC(=O)OCC(C)C
• InChI: InChI=1S/C29H43NO10/c1-18(2)16-36-27(34)39-23-12-11-21(13-24(23)40-28(35)37-17-19(3)4)15-29(30,26(32)33)14-20(5)38-25(31)22-9-7-6-8-10-22/h11-13,18-20,22H,6-10,14-17,30H2,1-5H3,(H,32,33)/t20-,29?/m0/s1
• InChIKey: BCBYRZWOHVVKOZ-OORIHMLWSA-N
• XLogP: 5.26
• TPSA: 160.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.66
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-(cyclohexanecarbonyloxy)pentanoic acid?

The IUPAC name of (4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-(cyclohexanecarbonyloxy)pentanoic acid (CID 66947384) is (4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-(cyclohexanecarbonyloxy)pentanoic acid.

What is the SMILES notation for (4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-(cyclohexanecarbonyloxy)pentanoic acid?

The canonical SMILES for (4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-(cyclohexanecarbonyloxy)pentanoic acid is CC(C)COC(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)C2CCCCC2)C(=O)O)cc1OC(=O)OCC(C)C.

What is the InChIKey of (4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-(cyclohexanecarbonyloxy)pentanoic acid?

The InChIKey is BCBYRZWOHVVKOZ-OORIHMLWSA-N. The full InChI is InChI=1S/C29H43NO10/c1-18(2)16-36-27(34)39-23-12-11-21(13-24(23)40-28(35)37-17-19(3)4)15-29(30,26(32)33)14-20(5)38-25(31)22-9-7-6-8-10-22/h11-13,18-20,22H,6-10,14-17,30H2,1-5H3,(H,32,33)/t20-,29?/m0/s1.

What are the key properties of (4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-(cyclohexanecarbonyloxy)pentanoic acid?

(4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-(cyclohexanecarbonyloxy)pentanoic acid has a molecular weight of 565.66 g/mol, XLogP of 5.26, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-(cyclohexanecarbonyloxy)pentanoic acid is sourced from PubChem (CID 66947384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).