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

C29H45NO9 — CID 66945471

IUPACmethyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-(2-methylbutoxycarbonyloxy)pentanoate
SMILESCCC(C)COC(=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/C29H45NO9/c1-9-20(6)17-36-28(34)37-21(7)15-29(30,27(33)35-8)16-22-10-11-23(38-25(31)12-18(2)3)24(14-22)39-26(32)13-19(4)5/h10-11,14,18-21H,9,12-13,15-17,30H2,1-8H3/t20?,21-,29?/m0/s1
InChIKeyJPXFYJYXJSSDFT-WEFOENGGSA-N
MW551.68 g/mol
LogP4.98
Rot. Bonds15

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

methyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-(2-methylbutoxycarbonyloxy)pentanoate (PubChem CID 66945471) has the molecular formula C29H45NO9 and a molecular weight of 551.68 g/mol. Its IUPAC name is methyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-(2-methylbutoxycarbonyloxy)pentanoate.

Molecular Properties

Compound Namemethyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-(2-methylbutoxycarbonyloxy)pentanoate
PubChem CID66945471
Molecular FormulaC29H45NO9
Molecular Weight551.68 g/mol
Exact Mass551.31
IUPAC Namemethyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-(2-methylbutoxycarbonyloxy)pentanoate
SMILESCCC(C)COC(=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/C29H45NO9/c1-9-20(6)17-36-28(34)37-21(7)15-29(30,27(33)35-8)16-22-10-11-23(38-25(31)12-18(2)3)24(14-22)39-26(32)13-19(4)5/h10-11,14,18-21H,9,12-13,15-17,30H2,1-8H3/t20?,21-,29?/m0/s1
InChIKeyJPXFYJYXJSSDFT-WEFOENGGSA-N
XLogP4.98
TPSA140.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.68
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-(2-methylbutoxycarbonyloxy)pentanoate with MolForge

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Related Compounds

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-methylbutoxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate
CID 91147947
methyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate
CID 91366565
methyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-pentanoyloxypentanoate
CID 91252000
methyl (4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)pentanoate
CID 66951735
methyl (4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)pentanoate
CID 66950398
methyl (4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-[(2S)-pentan-2-yl]oxycarbonyloxypentanoate
CID 66952194
(4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
CID 66944176
methyl (2S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-(3-methylpentanoyloxy)pentanoate
CID 66949882
methyl (4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-pentanoyloxypentanoate
CID 91546079
methyl (4S)-2-amino-2-[[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]methyl]-4-(3-methylpentanoyloxy)pentanoate
CID 91392086
methyl (2S)-2-amino-2-[[3,4-di(pentanoyloxy)phenyl]methyl]-4-(3-methylpentanoyloxy)pentanoate
CID 66951984

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-(2-methylbutoxycarbonyloxy)pentanoate?
The IUPAC name of methyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-(2-methylbutoxycarbonyloxy)pentanoate (CID 66945471) is methyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-(2-methylbutoxycarbonyloxy)pentanoate.
What is the SMILES notation for methyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-(2-methylbutoxycarbonyloxy)pentanoate?
The canonical SMILES for methyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-(2-methylbutoxycarbonyloxy)pentanoate is CCC(C)COC(=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-(2-methylbutoxycarbonyloxy)pentanoate?
The InChIKey is JPXFYJYXJSSDFT-WEFOENGGSA-N. The full InChI is InChI=1S/C29H45NO9/c1-9-20(6)17-36-28(34)37-21(7)15-29(30,27(33)35-8)16-22-10-11-23(38-25(31)12-18(2)3)24(14-22)39-26(32)13-19(4)5/h10-11,14,18-21H,9,12-13,15-17,30H2,1-8H3/t20?,21-,29?/m0/s1.
What are the key properties of methyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-(2-methylbutoxycarbonyloxy)pentanoate?
methyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-(2-methylbutoxycarbonyloxy)pentanoate has a molecular weight of 551.68 g/mol, XLogP of 4.98, 15 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(3-methylbutanoyloxy)phenyl]methyl]-4-(2-methylbutoxycarbonyloxy)pentanoate is sourced from PubChem (CID 66945471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).