methyl 2-amino-2-[[3,4-di(butanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)butanoate

C25H37NO9 — CID 77203288

IUPACmethyl 2-amino-2-[[3,4-di(butanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)butanoate
SMILESCCCC(=O)Oc1ccc(CC(N)(CCOC(=O)OCC(C)C)C(=O)OC)cc1OC(=O)CCC
InChIInChI=1S/C25H37NO9/c1-6-8-21(27)34-19-11-10-18(14-20(19)35-22(28)9-7-2)15-25(26,23(29)31-5)12-13-32-24(30)33-16-17(3)4/h10-11,14,17H,6-9,12-13,15-16,26H2,1-5H3
InChIKeyVNJDBAUEAJTQMP-UHFFFAOYSA-N
MW495.57 g/mol
LogP3.71
Rot. Bonds14

About methyl 2-amino-2-[[3,4-di(butanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)butanoate

methyl 2-amino-2-[[3,4-di(butanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)butanoate (PubChem CID 77203288) has the molecular formula C25H37NO9 and a molecular weight of 495.57 g/mol. Its IUPAC name is methyl 2-amino-2-[[3,4-di(butanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)butanoate.

Molecular Properties

Compound Namemethyl 2-amino-2-[[3,4-di(butanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)butanoate
PubChem CID77203288
Molecular FormulaC25H37NO9
Molecular Weight495.57 g/mol
Exact Mass495.25
IUPAC Namemethyl 2-amino-2-[[3,4-di(butanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)butanoate
SMILESCCCC(=O)Oc1ccc(CC(N)(CCOC(=O)OCC(C)C)C(=O)OC)cc1OC(=O)CCC
InChIInChI=1S/C25H37NO9/c1-6-8-21(27)34-19-11-10-18(14-20(19)35-22(28)9-7-2)15-25(26,23(29)31-5)12-13-32-24(30)33-16-17(3)4/h10-11,14,17H,6-9,12-13,15-16,26H2,1-5H3
InChIKeyVNJDBAUEAJTQMP-UHFFFAOYSA-N
XLogP3.71
TPSA140.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-2-[[3,4-di(butanoyloxy)phenyl]methyl]-4-[(2S)-2-methylbutoxy]carbonyloxybutanoate
CID 66943243
methyl 2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)butanoate
CID 77205591
methyl (2S)-2-amino-2-[[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)butanoate
CID 66946042
methyl (2S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)butanoate
CID 66946445
methyl (2S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-pentanoyloxybutanoate
CID 66948100
methyl (2S)-2-amino-2-[[3,4-di(butanoyloxy)phenyl]methyl]-4-propanoyloxybutanoate
CID 66944289
methyl (2S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-(2,2-dimethylpropanoyloxy)butanoate
CID 66943125
[3-amino-3-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] (2S)-2,3-dimethylbutanoate
CID 91014590
methyl (2S)-2-amino-2-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxybutanoate
CID 66943015
[4-[(2S)-2-amino-4-butanoyloxy-2-methoxycarbonylbutyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
CID 66944833
methyl (2S)-2-amino-2-[[3,4-bis(butoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutoxycarbonyloxy)butanoate
CID 66948674
methyl (2S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-propanoyloxybutanoate
CID 66945951

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-2-[[3,4-di(butanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)butanoate?
The IUPAC name of methyl 2-amino-2-[[3,4-di(butanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)butanoate (CID 77203288) is methyl 2-amino-2-[[3,4-di(butanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)butanoate.
What is the SMILES notation for methyl 2-amino-2-[[3,4-di(butanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)butanoate?
The canonical SMILES for methyl 2-amino-2-[[3,4-di(butanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)butanoate is CCCC(=O)Oc1ccc(CC(N)(CCOC(=O)OCC(C)C)C(=O)OC)cc1OC(=O)CCC.
What is the InChIKey of methyl 2-amino-2-[[3,4-di(butanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)butanoate?
The InChIKey is VNJDBAUEAJTQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37NO9/c1-6-8-21(27)34-19-11-10-18(14-20(19)35-22(28)9-7-2)15-25(26,23(29)31-5)12-13-32-24(30)33-16-17(3)4/h10-11,14,17H,6-9,12-13,15-16,26H2,1-5H3.
What are the key properties of methyl 2-amino-2-[[3,4-di(butanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)butanoate?
methyl 2-amino-2-[[3,4-di(butanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)butanoate has a molecular weight of 495.57 g/mol, XLogP of 3.71, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-2-[[3,4-di(butanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)butanoate is sourced from PubChem (CID 77203288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).