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

C30H47NO9 — CID 66950398

IUPACmethyl (4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)pentanoate
SMILESCOC(=O)C(N)(Cc1ccc(OC(=O)CCC(C)C)c(OC(=O)CCC(C)C)c1)C[C@H](C)OC(=O)OCC(C)C
InChIInChI=1S/C30H47NO9/c1-19(2)9-13-26(32)39-24-12-11-23(15-25(24)40-27(33)14-10-20(3)4)17-30(31,28(34)36-8)16-22(7)38-29(35)37-18-21(5)6/h11-12,15,19-22H,9-10,13-14,16-18,31H2,1-8H3/t22-,30?/m0/s1
InChIKeyYIRJFSGLYXSGHT-VUUJKMBOSA-N
MW565.70 g/mol
LogP5.37
Rot. Bonds16

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

methyl (4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)pentanoate (PubChem CID 66950398) has the molecular formula C30H47NO9 and a molecular weight of 565.70 g/mol. Its IUPAC name is methyl (4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)pentanoate.

Molecular Properties

Compound Namemethyl (4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)pentanoate
PubChem CID66950398
Molecular FormulaC30H47NO9
Molecular Weight565.70 g/mol
Exact Mass565.33
IUPAC Namemethyl (4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)pentanoate
SMILESCOC(=O)C(N)(Cc1ccc(OC(=O)CCC(C)C)c(OC(=O)CCC(C)C)c1)C[C@H](C)OC(=O)OCC(C)C
InChIInChI=1S/C30H47NO9/c1-19(2)9-13-26(32)39-24-12-11-23(15-25(24)40-27(33)14-10-20(3)4)17-30(31,28(34)36-8)16-22(7)38-29(35)37-18-21(5)6/h11-12,15,19-22H,9-10,13-14,16-18,31H2,1-8H3/t22-,30?/m0/s1
InChIKeyYIRJFSGLYXSGHT-VUUJKMBOSA-N
XLogP5.37
TPSA140.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.70
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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(2-methylpropanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)pentanoate
CID 66951735
methyl (4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-[(2S)-pentan-2-yl]oxycarbonyloxypentanoate
CID 66952194
methyl (2S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-(4-methylpentanoyloxy)pentanoate
CID 66951410
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-(2-methylbutoxycarbonyloxy)pentanoate
CID 66945471
(4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid
CID 66943928
(4S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-(4-methylpentanoyloxy)pentanoic acid
CID 66947238
(4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
CID 66948462
methyl (2S)-2-amino-2-[[3,4-di(butanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate
CID 66949809
methyl (4S)-2-amino-2-[[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]methyl]-4-[(2S)-pentan-2-yl]oxycarbonyloxypentanoate
CID 66952047
[(3S)-3-amino-3-[[3-butan-2-yloxycarbonyloxy-4-[(2S)-butan-2-yl]oxycarbonyloxyphenyl]methyl]-4-methoxy-4-oxobutyl] 4-methylpentanoate
CID 66948073
methyl (4S)-2-amino-2-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-propanoyloxypentanoate
CID 90735329

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)pentanoate?
The IUPAC name of methyl (4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)pentanoate (CID 66950398) is methyl (4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)pentanoate.
What is the SMILES notation for methyl (4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)pentanoate?
The canonical SMILES for methyl (4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)pentanoate is COC(=O)C(N)(Cc1ccc(OC(=O)CCC(C)C)c(OC(=O)CCC(C)C)c1)C[C@H](C)OC(=O)OCC(C)C.
What is the InChIKey of methyl (4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)pentanoate?
The InChIKey is YIRJFSGLYXSGHT-VUUJKMBOSA-N. The full InChI is InChI=1S/C30H47NO9/c1-19(2)9-13-26(32)39-24-12-11-23(15-25(24)40-27(33)14-10-20(3)4)17-30(31,28(34)36-8)16-22(7)38-29(35)37-18-21(5)6/h11-12,15,19-22H,9-10,13-14,16-18,31H2,1-8H3/t22-,30?/m0/s1.
What are the key properties of methyl (4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)pentanoate?
methyl (4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)pentanoate has a molecular weight of 565.70 g/mol, XLogP of 5.37, 16 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(4-methylpentanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)pentanoate is sourced from PubChem (CID 66950398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).