methyl (2S)-2-amino-2-[[3,4-di(pentanoyloxy)phenyl]methyl]-4-(2-methylbutanoyloxy)butanoate

C27H41NO8 — CID 66945037

IUPACmethyl (2S)-2-amino-2-[[3,4-di(pentanoyloxy)phenyl]methyl]-4-(2-methylbutanoyloxy)butanoate
SMILESCCCCC(=O)Oc1ccc(C[C@](N)(CCOC(=O)C(C)CC)C(=O)OC)cc1OC(=O)CCCC
InChIInChI=1S/C27H41NO8/c1-6-9-11-23(29)35-21-14-13-20(17-22(21)36-24(30)12-10-7-2)18-27(28,26(32)33-5)15-16-34-25(31)19(4)8-3/h13-14,17,19H,6-12,15-16,18,28H2,1-5H3/t19?,27-/m1/s1
InChIKeyHTSSVQJKCQDKJL-MLARANPPSA-N
MW507.62 g/mol
LogP4.27
Rot. Bonds16

About methyl (2S)-2-amino-2-[[3,4-di(pentanoyloxy)phenyl]methyl]-4-(2-methylbutanoyloxy)butanoate

methyl (2S)-2-amino-2-[[3,4-di(pentanoyloxy)phenyl]methyl]-4-(2-methylbutanoyloxy)butanoate (PubChem CID 66945037) has the molecular formula C27H41NO8 and a molecular weight of 507.62 g/mol. Its IUPAC name is methyl (2S)-2-amino-2-[[3,4-di(pentanoyloxy)phenyl]methyl]-4-(2-methylbutanoyloxy)butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-2-[[3,4-di(pentanoyloxy)phenyl]methyl]-4-(2-methylbutanoyloxy)butanoate
PubChem CID66945037
Molecular FormulaC27H41NO8
Molecular Weight507.62 g/mol
Exact Mass507.28
IUPAC Namemethyl (2S)-2-amino-2-[[3,4-di(pentanoyloxy)phenyl]methyl]-4-(2-methylbutanoyloxy)butanoate
SMILESCCCCC(=O)Oc1ccc(C[C@](N)(CCOC(=O)C(C)CC)C(=O)OC)cc1OC(=O)CCCC
InChIInChI=1S/C27H41NO8/c1-6-9-11-23(29)35-21-14-13-20(17-22(21)36-24(30)12-10-7-2)18-27(28,26(32)33-5)15-16-34-25(31)19(4)8-3/h13-14,17,19H,6-12,15-16,18,28H2,1-5H3/t19?,27-/m1/s1
InChIKeyHTSSVQJKCQDKJL-MLARANPPSA-N
XLogP4.27
TPSA131.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.62
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-amino-2-methoxycarbonyl-4-(2-methylpropanoyloxy)butyl]-2-hexanoyloxyphenyl] hexanoate
CID 77204452
[4-[(2S)-2-amino-2-methoxycarbonyl-4-(2-methylbutanoyloxy)butyl]-2-(2,3-dimethylbutanoyloxy)phenyl] 2,3-dimethylbutanoate
CID 66944910
methyl (2S)-2-amino-2-[[3,4-bis(2-methylbutanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxybutanoate
CID 66947717
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 2-amino-2-[[3,4-bis(butoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate
CID 77203528
methyl (2S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-propanoyloxybutanoate
CID 66946055
methyl 2-amino-2-[[3,4-di(butanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)butanoate
CID 77203288
methyl 2-amino-2-[[3,4-di(butanoyloxy)phenyl]methyl]-4-[(2S)-2-methylbutoxy]carbonyloxybutanoate
CID 66943243
methyl (2S)-2-amino-2-[[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-pentanoyloxybutanoate
CID 66946817
methyl (2S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-propanoyloxybutanoate
CID 66945951
[(3S)-3-amino-3-[[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-4-methoxy-4-oxobutyl] 2-methylpentanoate
CID 66947891

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-2-[[3,4-di(pentanoyloxy)phenyl]methyl]-4-(2-methylbutanoyloxy)butanoate?
The IUPAC name of methyl (2S)-2-amino-2-[[3,4-di(pentanoyloxy)phenyl]methyl]-4-(2-methylbutanoyloxy)butanoate (CID 66945037) is methyl (2S)-2-amino-2-[[3,4-di(pentanoyloxy)phenyl]methyl]-4-(2-methylbutanoyloxy)butanoate.
What is the SMILES notation for methyl (2S)-2-amino-2-[[3,4-di(pentanoyloxy)phenyl]methyl]-4-(2-methylbutanoyloxy)butanoate?
The canonical SMILES for methyl (2S)-2-amino-2-[[3,4-di(pentanoyloxy)phenyl]methyl]-4-(2-methylbutanoyloxy)butanoate is CCCCC(=O)Oc1ccc(C[C@](N)(CCOC(=O)C(C)CC)C(=O)OC)cc1OC(=O)CCCC.
What is the InChIKey of methyl (2S)-2-amino-2-[[3,4-di(pentanoyloxy)phenyl]methyl]-4-(2-methylbutanoyloxy)butanoate?
The InChIKey is HTSSVQJKCQDKJL-MLARANPPSA-N. The full InChI is InChI=1S/C27H41NO8/c1-6-9-11-23(29)35-21-14-13-20(17-22(21)36-24(30)12-10-7-2)18-27(28,26(32)33-5)15-16-34-25(31)19(4)8-3/h13-14,17,19H,6-12,15-16,18,28H2,1-5H3/t19?,27-/m1/s1.
What are the key properties of methyl (2S)-2-amino-2-[[3,4-di(pentanoyloxy)phenyl]methyl]-4-(2-methylbutanoyloxy)butanoate?
methyl (2S)-2-amino-2-[[3,4-di(pentanoyloxy)phenyl]methyl]-4-(2-methylbutanoyloxy)butanoate has a molecular weight of 507.62 g/mol, XLogP of 4.27, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-2-[[3,4-di(pentanoyloxy)phenyl]methyl]-4-(2-methylbutanoyloxy)butanoate is sourced from PubChem (CID 66945037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).