methyl (2S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-pentanoyloxybutanoate

C27H41NO10 — CID 66948100

IUPACmethyl (2S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-pentanoyloxybutanoate
SMILESCCCCC(=O)OCC[C@@](N)(Cc1ccc(OC(=O)OCC(C)C)c(OC(=O)OCC(C)C)c1)C(=O)OC
InChIInChI=1S/C27H41NO10/c1-7-8-9-23(29)34-13-12-27(28,24(30)33-6)15-20-10-11-21(37-25(31)35-16-18(2)3)22(14-20)38-26(32)36-17-19(4)5/h10-11,14,18-19H,7-9,12-13,15-17,28H2,1-6H3/t27-/m1/s1
InChIKeyDEUOKOKEGRFYMV-HHHXNRCGSA-N
MW539.62 g/mol
LogP4.57
Rot. Bonds15

About methyl (2S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-pentanoyloxybutanoate

methyl (2S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-pentanoyloxybutanoate (PubChem CID 66948100) has the molecular formula C27H41NO10 and a molecular weight of 539.62 g/mol. Its IUPAC name is methyl (2S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-pentanoyloxybutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-pentanoyloxybutanoate
PubChem CID66948100
Molecular FormulaC27H41NO10
Molecular Weight539.62 g/mol
Exact Mass539.27
IUPAC Namemethyl (2S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-pentanoyloxybutanoate
SMILESCCCCC(=O)OCC[C@@](N)(Cc1ccc(OC(=O)OCC(C)C)c(OC(=O)OCC(C)C)c1)C(=O)OC
InChIInChI=1S/C27H41NO10/c1-7-8-9-23(29)34-13-12-27(28,24(30)33-6)15-20-10-11-21(37-25(31)35-16-18(2)3)22(14-20)38-26(32)36-17-19(4)5/h10-11,14,18-19H,7-9,12-13,15-17,28H2,1-6H3/t27-/m1/s1
InChIKeyDEUOKOKEGRFYMV-HHHXNRCGSA-N
XLogP4.57
TPSA149.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.62
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', '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-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(2-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-pentanoyloxybutanoate
CID 66946817
methyl (2S)-2-amino-2-[[3,4-di(pentanoyloxy)phenyl]methyl]-4-(2-methylbutanoyloxy)butanoate
CID 66945037
methyl (2S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)butanoate
CID 66946445
methyl 2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)butanoate
CID 77205591
[(3S)-3-amino-3-[[3-butan-2-yloxycarbonyloxy-4-[(2S)-butan-2-yl]oxycarbonyloxyphenyl]methyl]-4-methoxy-4-oxobutyl] 4-methylpentanoate
CID 66948073
[(3S)-3-amino-3-[[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 3,3-dimethylbutanoate
CID 66942551
methyl (2S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-propanoyloxybutanoate
CID 66945951
methyl (2S)-2-amino-2-[[3,4-bis(butoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutoxycarbonyloxy)butanoate
CID 66948674
[4-[2-amino-2-methoxycarbonyl-4-(2-methylpropanoyloxy)butyl]-2-hexanoyloxyphenyl] hexanoate
CID 77204452

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-pentanoyloxybutanoate?
The IUPAC name of methyl (2S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-pentanoyloxybutanoate (CID 66948100) is methyl (2S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-pentanoyloxybutanoate.
What is the SMILES notation for methyl (2S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-pentanoyloxybutanoate?
The canonical SMILES for methyl (2S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-pentanoyloxybutanoate is CCCCC(=O)OCC[C@@](N)(Cc1ccc(OC(=O)OCC(C)C)c(OC(=O)OCC(C)C)c1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-pentanoyloxybutanoate?
The InChIKey is DEUOKOKEGRFYMV-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H41NO10/c1-7-8-9-23(29)34-13-12-27(28,24(30)33-6)15-20-10-11-21(37-25(31)35-16-18(2)3)22(14-20)38-26(32)36-17-19(4)5/h10-11,14,18-19H,7-9,12-13,15-17,28H2,1-6H3/t27-/m1/s1.
What are the key properties of methyl (2S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-pentanoyloxybutanoate?
methyl (2S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-pentanoyloxybutanoate has a molecular weight of 539.62 g/mol, XLogP of 4.57, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-pentanoyloxybutanoate is sourced from PubChem (CID 66948100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).