methyl 2-amino-2-[[3,4-di(butanoyloxy)phenyl]methyl]-4-[(2S)-2-methylbutoxy]carbonyloxybutanoate

C26H39NO9 — CID 66943243

IUPACmethyl 2-amino-2-[[3,4-di(butanoyloxy)phenyl]methyl]-4-[(2S)-2-methylbutoxy]carbonyloxybutanoate
SMILESCCCC(=O)Oc1ccc(CC(N)(CCOC(=O)OC[C@@H](C)CC)C(=O)OC)cc1OC(=O)CCC
InChIInChI=1S/C26H39NO9/c1-6-9-22(28)35-20-12-11-19(15-21(20)36-23(29)10-7-2)16-26(27,24(30)32-5)13-14-33-25(31)34-17-18(4)8-3/h11-12,15,18H,6-10,13-14,16-17,27H2,1-5H3/t18-,26?/m0/s1
InChIKeyVARGBEGNPFFIAA-MDYZWHIJSA-N
MW509.60 g/mol
LogP4.10
Rot. Bonds15

About methyl 2-amino-2-[[3,4-di(butanoyloxy)phenyl]methyl]-4-[(2S)-2-methylbutoxy]carbonyloxybutanoate

methyl 2-amino-2-[[3,4-di(butanoyloxy)phenyl]methyl]-4-[(2S)-2-methylbutoxy]carbonyloxybutanoate (PubChem CID 66943243) has the molecular formula C26H39NO9 and a molecular weight of 509.60 g/mol. Its IUPAC name is methyl 2-amino-2-[[3,4-di(butanoyloxy)phenyl]methyl]-4-[(2S)-2-methylbutoxy]carbonyloxybutanoate.

Molecular Properties

Compound Namemethyl 2-amino-2-[[3,4-di(butanoyloxy)phenyl]methyl]-4-[(2S)-2-methylbutoxy]carbonyloxybutanoate
PubChem CID66943243
Molecular FormulaC26H39NO9
Molecular Weight509.60 g/mol
Exact Mass509.26
IUPAC Namemethyl 2-amino-2-[[3,4-di(butanoyloxy)phenyl]methyl]-4-[(2S)-2-methylbutoxy]carbonyloxybutanoate
SMILESCCCC(=O)Oc1ccc(CC(N)(CCOC(=O)OC[C@@H](C)CC)C(=O)OC)cc1OC(=O)CCC
InChIInChI=1S/C26H39NO9/c1-6-9-22(28)35-20-12-11-19(15-21(20)36-23(29)10-7-2)16-26(27,24(30)32-5)13-14-33-25(31)34-17-18(4)8-3/h11-12,15,18H,6-10,13-14,16-17,27H2,1-5H3/t18-,26?/m0/s1
InChIKeyVARGBEGNPFFIAA-MDYZWHIJSA-N
XLogP4.10
TPSA140.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.60
LogP ≤ 54.10
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-(2-methylpropoxycarbonyloxy)butanoate
CID 77203288
methyl (2S)-2-amino-2-[[3,4-di(butanoyloxy)phenyl]methyl]-4-propanoyloxybutanoate
CID 66944289
[(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(methoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 3-methylpentanoate
CID 66943676
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
[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(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-pentanoyloxybutanoate
CID 66948100
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
[4-[2-amino-2-methoxycarbonyl-4-(2-methylpropanoyloxy)butyl]-2-hexanoyloxyphenyl] hexanoate
CID 77204452

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-2-[[3,4-di(butanoyloxy)phenyl]methyl]-4-[(2S)-2-methylbutoxy]carbonyloxybutanoate?
The IUPAC name of methyl 2-amino-2-[[3,4-di(butanoyloxy)phenyl]methyl]-4-[(2S)-2-methylbutoxy]carbonyloxybutanoate (CID 66943243) is methyl 2-amino-2-[[3,4-di(butanoyloxy)phenyl]methyl]-4-[(2S)-2-methylbutoxy]carbonyloxybutanoate.
What is the SMILES notation for methyl 2-amino-2-[[3,4-di(butanoyloxy)phenyl]methyl]-4-[(2S)-2-methylbutoxy]carbonyloxybutanoate?
The canonical SMILES for methyl 2-amino-2-[[3,4-di(butanoyloxy)phenyl]methyl]-4-[(2S)-2-methylbutoxy]carbonyloxybutanoate is CCCC(=O)Oc1ccc(CC(N)(CCOC(=O)OC[C@@H](C)CC)C(=O)OC)cc1OC(=O)CCC.
What is the InChIKey of methyl 2-amino-2-[[3,4-di(butanoyloxy)phenyl]methyl]-4-[(2S)-2-methylbutoxy]carbonyloxybutanoate?
The InChIKey is VARGBEGNPFFIAA-MDYZWHIJSA-N. The full InChI is InChI=1S/C26H39NO9/c1-6-9-22(28)35-20-12-11-19(15-21(20)36-23(29)10-7-2)16-26(27,24(30)32-5)13-14-33-25(31)34-17-18(4)8-3/h11-12,15,18H,6-10,13-14,16-17,27H2,1-5H3/t18-,26?/m0/s1.
What are the key properties of methyl 2-amino-2-[[3,4-di(butanoyloxy)phenyl]methyl]-4-[(2S)-2-methylbutoxy]carbonyloxybutanoate?
methyl 2-amino-2-[[3,4-di(butanoyloxy)phenyl]methyl]-4-[(2S)-2-methylbutoxy]carbonyloxybutanoate has a molecular weight of 509.60 g/mol, XLogP of 4.10, 15 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-[(2S)-2-methylbutoxy]carbonyloxybutanoate is sourced from PubChem (CID 66943243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).