[4-[(2S)-2-amino-2-methoxycarbonyl-4-phenoxycarbonyloxybutyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate

C31H41NO9 — CID 66945506

IUPAC[4-[(2S)-2-amino-2-methoxycarbonyl-4-phenoxycarbonyloxybutyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1ccc(C[C@](N)(CCOC(=O)Oc2ccccc2)C(=O)OC)cc1OC(=O)C(C)(C)CC
InChIInChI=1S/C31H41NO9/c1-8-29(3,4)25(33)40-23-16-15-21(19-24(23)41-26(34)30(5,6)9-2)20-31(32,27(35)37-7)17-18-38-28(36)39-22-13-11-10-12-14-22/h10-16,19H,8-9,17-18,20,32H2,1-7H3/t31-/m1/s1
InChIKeyGIGPVYVNYSKWIL-WJOKGBTCSA-N
MW571.67 g/mol
LogP5.39
Rot. Bonds13

About [4-[(2S)-2-amino-2-methoxycarbonyl-4-phenoxycarbonyloxybutyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate

[4-[(2S)-2-amino-2-methoxycarbonyl-4-phenoxycarbonyloxybutyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate (PubChem CID 66945506) has the molecular formula C31H41NO9 and a molecular weight of 571.67 g/mol. Its IUPAC name is [4-[(2S)-2-amino-2-methoxycarbonyl-4-phenoxycarbonyloxybutyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[4-[(2S)-2-amino-2-methoxycarbonyl-4-phenoxycarbonyloxybutyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate
PubChem CID66945506
Molecular FormulaC31H41NO9
Molecular Weight571.67 g/mol
Exact Mass571.28
IUPAC Name[4-[(2S)-2-amino-2-methoxycarbonyl-4-phenoxycarbonyloxybutyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1ccc(C[C@](N)(CCOC(=O)Oc2ccccc2)C(=O)OC)cc1OC(=O)C(C)(C)CC
InChIInChI=1S/C31H41NO9/c1-8-29(3,4)25(33)40-23-16-15-21(19-24(23)41-26(34)30(5,6)9-2)20-31(32,27(35)37-7)17-18-38-28(36)39-22-13-11-10-12-14-22/h10-16,19H,8-9,17-18,20,32H2,1-7H3/t31-/m1/s1
InChIKeyGIGPVYVNYSKWIL-WJOKGBTCSA-N
XLogP5.39
TPSA140.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.67
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4-[(2S)-2-amino-2-methoxycarbonyl-4-phenoxycarbonyloxybutyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate with MolForge

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Related Compounds

[(3S)-3-amino-3-[[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 2,2-dimethylbutanoate
CID 66945269
methyl (2S)-2-amino-2-[[3,4-bis(butoxycarbonyloxy)phenyl]methyl]-4-(2,2-dimethylpropanoyloxy)butanoate
CID 66947523
methyl (2S)-2-amino-2-[[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxybutanoate
CID 66943425
methyl (2S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-propanoyloxybutanoate
CID 66945951
methyl (2S)-2-amino-2-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxybutanoate
CID 66943015
methyl (2S)-2-amino-2-[[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)butanoate
CID 66946042
methyl 2-amino-2-[[3,4-bis(butoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate
CID 77203528
methyl (2S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-[(2S)-butan-2-yl]oxycarbonyloxybutanoate
CID 66945710
methyl (2S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-propanoyloxybutanoate
CID 66946055
methyl (2S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate
CID 66945328
methyl (4S)-2-amino-2-[[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate
CID 90743965
methyl (2S)-2-amino-2-[[3,4-bis(butoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutoxycarbonyloxy)butanoate
CID 66948674

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-amino-2-methoxycarbonyl-4-phenoxycarbonyloxybutyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate?
The IUPAC name of [4-[(2S)-2-amino-2-methoxycarbonyl-4-phenoxycarbonyloxybutyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate (CID 66945506) is [4-[(2S)-2-amino-2-methoxycarbonyl-4-phenoxycarbonyloxybutyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [4-[(2S)-2-amino-2-methoxycarbonyl-4-phenoxycarbonyloxybutyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate?
The canonical SMILES for [4-[(2S)-2-amino-2-methoxycarbonyl-4-phenoxycarbonyloxybutyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)Oc1ccc(C[C@](N)(CCOC(=O)Oc2ccccc2)C(=O)OC)cc1OC(=O)C(C)(C)CC.
What is the InChIKey of [4-[(2S)-2-amino-2-methoxycarbonyl-4-phenoxycarbonyloxybutyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate?
The InChIKey is GIGPVYVNYSKWIL-WJOKGBTCSA-N. The full InChI is InChI=1S/C31H41NO9/c1-8-29(3,4)25(33)40-23-16-15-21(19-24(23)41-26(34)30(5,6)9-2)20-31(32,27(35)37-7)17-18-38-28(36)39-22-13-11-10-12-14-22/h10-16,19H,8-9,17-18,20,32H2,1-7H3/t31-/m1/s1.
What are the key properties of [4-[(2S)-2-amino-2-methoxycarbonyl-4-phenoxycarbonyloxybutyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate?
[4-[(2S)-2-amino-2-methoxycarbonyl-4-phenoxycarbonyloxybutyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate has a molecular weight of 571.67 g/mol, XLogP of 5.39, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-amino-2-methoxycarbonyl-4-phenoxycarbonyloxybutyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 66945506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).