[4-[(2S)-2-amino-4-(3,3-dimethylbutanoyloxy)-2-methoxycarbonylbutyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate

C30H47NO8 — CID 66942670

IUPAC[4-[(2S)-2-amino-4-(3,3-dimethylbutanoyloxy)-2-methoxycarbonylbutyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate
SMILESCCCC(C)C(=O)Oc1ccc(C[C@](N)(CCOC(=O)CC(C)(C)C)C(=O)OC)cc1OC(=O)C(C)CCC
InChIInChI=1S/C30H47NO8/c1-9-11-20(3)26(33)38-23-14-13-22(17-24(23)39-27(34)21(4)12-10-2)18-30(31,28(35)36-8)15-16-37-25(32)19-29(5,6)7/h13-14,17,20-21H,9-12,15-16,18-19,31H2,1-8H3/t20?,21?,30-/m1/s1
InChIKeyRINJKWLAGMJJSR-MWZSVNGBSA-N
MW549.71 g/mol
LogP5.15
Rot. Bonds15

About [4-[(2S)-2-amino-4-(3,3-dimethylbutanoyloxy)-2-methoxycarbonylbutyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate

[4-[(2S)-2-amino-4-(3,3-dimethylbutanoyloxy)-2-methoxycarbonylbutyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate (PubChem CID 66942670) has the molecular formula C30H47NO8 and a molecular weight of 549.71 g/mol. Its IUPAC name is [4-[(2S)-2-amino-4-(3,3-dimethylbutanoyloxy)-2-methoxycarbonylbutyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate.

Molecular Properties

Compound Name[4-[(2S)-2-amino-4-(3,3-dimethylbutanoyloxy)-2-methoxycarbonylbutyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate
PubChem CID66942670
Molecular FormulaC30H47NO8
Molecular Weight549.71 g/mol
Exact Mass549.33
IUPAC Name[4-[(2S)-2-amino-4-(3,3-dimethylbutanoyloxy)-2-methoxycarbonylbutyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate
SMILESCCCC(C)C(=O)Oc1ccc(C[C@](N)(CCOC(=O)CC(C)(C)C)C(=O)OC)cc1OC(=O)C(C)CCC
InChIInChI=1S/C30H47NO8/c1-9-11-20(3)26(33)38-23-14-13-22(17-24(23)39-27(34)21(4)12-10-2)18-30(31,28(35)36-8)15-16-37-25(32)19-29(5,6)7/h13-14,17,20-21H,9-12,15-16,18-19,31H2,1-8H3/t20?,21?,30-/m1/s1
InChIKeyRINJKWLAGMJJSR-MWZSVNGBSA-N
XLogP5.15
TPSA131.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.71
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [4-[(2S)-2-amino-4-(3,3-dimethylbutanoyloxy)-2-methoxycarbonylbutyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(2S)-2-amino-4-butanoyloxy-2-methoxycarbonylbutyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
CID 66944833
[(3S)-3-amino-3-[[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 3,3-dimethylbutanoate
CID 66942551
[(3S)-3-amino-3-[[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 2,2-dimethylbutanoate
CID 66945269
[(3S)-3-amino-3-[[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-4-methoxy-4-oxobutyl] 2-methylpentanoate
CID 66947891
[4-[(2S)-2-amino-2-methoxycarbonyl-4-pentoxycarbonyloxybutyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
CID 66944056
methyl (2S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-propanoyloxybutanoate
CID 66946055
methyl (2S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-propanoyloxybutanoate
CID 66945951
[(3S)-3-amino-3-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 3-methylpentanoate
CID 66943676
methyl (2S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-(2,2-dimethylpropanoyloxy)butanoate
CID 66946732
methyl (2S)-2-amino-2-[[3,4-di(butanoyloxy)phenyl]methyl]-4-propanoyloxybutanoate
CID 66944289
methyl (2S)-2-amino-2-[[3,4-bis(2-methylbutanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxybutanoate
CID 66947717
[4-[(2S)-2-amino-2-methoxycarbonyl-4-(2-methylbutanoyloxy)butyl]-2-(2,3-dimethylbutanoyloxy)phenyl] 2,3-dimethylbutanoate
CID 66944910

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-amino-4-(3,3-dimethylbutanoyloxy)-2-methoxycarbonylbutyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate?
The IUPAC name of [4-[(2S)-2-amino-4-(3,3-dimethylbutanoyloxy)-2-methoxycarbonylbutyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate (CID 66942670) is [4-[(2S)-2-amino-4-(3,3-dimethylbutanoyloxy)-2-methoxycarbonylbutyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate.
What is the SMILES notation for [4-[(2S)-2-amino-4-(3,3-dimethylbutanoyloxy)-2-methoxycarbonylbutyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate?
The canonical SMILES for [4-[(2S)-2-amino-4-(3,3-dimethylbutanoyloxy)-2-methoxycarbonylbutyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate is CCCC(C)C(=O)Oc1ccc(C[C@](N)(CCOC(=O)CC(C)(C)C)C(=O)OC)cc1OC(=O)C(C)CCC.
What is the InChIKey of [4-[(2S)-2-amino-4-(3,3-dimethylbutanoyloxy)-2-methoxycarbonylbutyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate?
The InChIKey is RINJKWLAGMJJSR-MWZSVNGBSA-N. The full InChI is InChI=1S/C30H47NO8/c1-9-11-20(3)26(33)38-23-14-13-22(17-24(23)39-27(34)21(4)12-10-2)18-30(31,28(35)36-8)15-16-37-25(32)19-29(5,6)7/h13-14,17,20-21H,9-12,15-16,18-19,31H2,1-8H3/t20?,21?,30-/m1/s1.
What are the key properties of [4-[(2S)-2-amino-4-(3,3-dimethylbutanoyloxy)-2-methoxycarbonylbutyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate?
[4-[(2S)-2-amino-4-(3,3-dimethylbutanoyloxy)-2-methoxycarbonylbutyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate has a molecular weight of 549.71 g/mol, XLogP of 5.15, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-amino-4-(3,3-dimethylbutanoyloxy)-2-methoxycarbonylbutyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate is sourced from PubChem (CID 66942670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).