methyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-pentanoyloxypentanoate

C28H43NO8 — CID 91252000

IUPACmethyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-pentanoyloxypentanoate
SMILESCCCCC(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(=O)CC(C)C)c(OC(=O)CC(C)C)c1)C(=O)OC
InChIInChI=1S/C28H43NO8/c1-8-9-10-24(30)35-20(6)16-28(29,27(33)34-7)17-21-11-12-22(36-25(31)13-18(2)3)23(15-21)37-26(32)14-19(4)5/h11-12,15,18-20H,8-10,13-14,16-17,29H2,1-7H3/t20-,28?/m0/s1
InChIKeyVFMZTRKPZHNGLV-CQHAJPFMSA-N
MW521.65 g/mol
LogP4.51
Rot. Bonds15

About methyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-pentanoyloxypentanoate

methyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-pentanoyloxypentanoate (PubChem CID 91252000) has the molecular formula C28H43NO8 and a molecular weight of 521.65 g/mol. Its IUPAC name is methyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-pentanoyloxypentanoate.

Molecular Properties

Compound Namemethyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-pentanoyloxypentanoate
PubChem CID91252000
Molecular FormulaC28H43NO8
Molecular Weight521.65 g/mol
Exact Mass521.30
IUPAC Namemethyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-pentanoyloxypentanoate
SMILESCCCCC(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(=O)CC(C)C)c(OC(=O)CC(C)C)c1)C(=O)OC
InChIInChI=1S/C28H43NO8/c1-8-9-10-24(30)35-20(6)16-28(29,27(33)34-7)17-21-11-12-22(36-25(31)13-18(2)3)23(15-21)37-26(32)14-19(4)5/h11-12,15,18-20H,8-10,13-14,16-17,29H2,1-7H3/t20-,28?/m0/s1
InChIKeyVFMZTRKPZHNGLV-CQHAJPFMSA-N
XLogP4.51
TPSA131.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.65
LogP ≤ 54.51
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

methyl (4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-pentanoyloxypentanoate
CID 91546079
methyl (2S)-2-amino-2-[[3,4-di(pentanoyloxy)phenyl]methyl]-4-(3-methylpentanoyloxy)pentanoate
CID 66951984
methyl (2S)-2-amino-2-[[3,4-di(hexanoyloxy)phenyl]methyl]-4-(4-methylpentanoyloxy)pentanoate
CID 66947001
methyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoate
CID 66949480
methyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-(2-methylbutoxycarbonyloxy)pentanoate
CID 66945471
methyl (2S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-(4-methylpentanoyloxy)pentanoate
CID 66951410
methyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate
CID 91366565
methyl (4S)-2-amino-2-[[3,4-di(hexanoyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoate
CID 91087404
methyl (2S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-(3-methylpentanoyloxy)pentanoate
CID 66949882
methyl (2S)-2-amino-2-[[3,4-di(butanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate
CID 66949809
(4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-pentanoyloxypentanoic acid
CID 66944272
(4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
CID 66944176

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-pentanoyloxypentanoate?
The IUPAC name of methyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-pentanoyloxypentanoate (CID 91252000) is methyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-pentanoyloxypentanoate.
What is the SMILES notation for methyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-pentanoyloxypentanoate?
The canonical SMILES for methyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-pentanoyloxypentanoate is CCCCC(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(=O)CC(C)C)c(OC(=O)CC(C)C)c1)C(=O)OC.
What is the InChIKey of methyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-pentanoyloxypentanoate?
The InChIKey is VFMZTRKPZHNGLV-CQHAJPFMSA-N. The full InChI is InChI=1S/C28H43NO8/c1-8-9-10-24(30)35-20(6)16-28(29,27(33)34-7)17-21-11-12-22(36-25(31)13-18(2)3)23(15-21)37-26(32)14-19(4)5/h11-12,15,18-20H,8-10,13-14,16-17,29H2,1-7H3/t20-,28?/m0/s1.
What are the key properties of methyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-pentanoyloxypentanoate?
methyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-pentanoyloxypentanoate has a molecular weight of 521.65 g/mol, XLogP of 4.51, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-pentanoyloxypentanoate is sourced from PubChem (CID 91252000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).