methyl (4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoate

C27H41NO9 — CID 66950423

IUPACmethyl (4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoate
SMILESCCCCCOC(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(=O)C(C)C)c(OC(=O)C(C)C)c1)C(=O)OC
InChIInChI=1S/C27H41NO9/c1-8-9-10-13-34-26(32)35-19(6)15-27(28,25(31)33-7)16-20-11-12-21(36-23(29)17(2)3)22(14-20)37-24(30)18(4)5/h11-12,14,17-19H,8-10,13,15-16,28H2,1-7H3/t19-,27?/m0/s1
InChIKeyQVXXIYHZLFJUHN-JDEXWRGDSA-N
MW523.62 g/mol
LogP4.34
Rot. Bonds14

About methyl (4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoate

methyl (4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoate (PubChem CID 66950423) has the molecular formula C27H41NO9 and a molecular weight of 523.62 g/mol. Its IUPAC name is methyl (4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoate.

Molecular Properties

Compound Namemethyl (4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoate
PubChem CID66950423
Molecular FormulaC27H41NO9
Molecular Weight523.62 g/mol
Exact Mass523.28
IUPAC Namemethyl (4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoate
SMILESCCCCCOC(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(=O)C(C)C)c(OC(=O)C(C)C)c1)C(=O)OC
InChIInChI=1S/C27H41NO9/c1-8-9-10-13-34-26(32)35-19(6)15-27(28,25(31)33-7)16-20-11-12-21(36-23(29)17(2)3)22(14-20)37-24(30)18(4)5/h11-12,14,17-19H,8-10,13,15-16,28H2,1-7H3/t19-,27?/m0/s1
InChIKeyQVXXIYHZLFJUHN-JDEXWRGDSA-N
XLogP4.34
TPSA140.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.62
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

methyl (4S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate
CID 91251871
methyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoate
CID 66949480
methyl (4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)pentanoate
CID 66951735
methyl (2S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-[(2S)-pentan-2-yl]oxycarbonyloxybutanoate
CID 66949186
methyl (4S)-2-amino-2-[[3,4-bis(2-methylbutanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate
CID 91119586
(4S)-2-amino-2-[[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoic acid
CID 66951468
methyl (2S)-2-amino-4-(2-methylpropanoyloxy)-2-[[3-pentan-2-yloxycarbonyloxy-4-[(2S)-pentan-2-yl]oxycarbonyloxyphenyl]methyl]pentanoate
CID 66951448
(4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
CID 66949404
methyl (2S)-2-amino-2-[[3,4-bis(2-methylpentanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate
CID 66949394
methyl (4S)-2-amino-2-[[3,4-bis(2-methylpentanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate
CID 90824484
methyl (4S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate
CID 91399132
methyl (2S)-2-amino-2-[[3,4-di(butanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate
CID 66949809

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoate?
The IUPAC name of methyl (4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoate (CID 66950423) is methyl (4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoate.
What is the SMILES notation for methyl (4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoate?
The canonical SMILES for methyl (4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoate is CCCCCOC(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(=O)C(C)C)c(OC(=O)C(C)C)c1)C(=O)OC.
What is the InChIKey of methyl (4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoate?
The InChIKey is QVXXIYHZLFJUHN-JDEXWRGDSA-N. The full InChI is InChI=1S/C27H41NO9/c1-8-9-10-13-34-26(32)35-19(6)15-27(28,25(31)33-7)16-20-11-12-21(36-23(29)17(2)3)22(14-20)37-24(30)18(4)5/h11-12,14,17-19H,8-10,13,15-16,28H2,1-7H3/t19-,27?/m0/s1.
What are the key properties of methyl (4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoate?
methyl (4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoate has a molecular weight of 523.62 g/mol, XLogP of 4.34, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoate is sourced from PubChem (CID 66950423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).