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

C29H45NO8 — CID 90824484

IUPACmethyl (4S)-2-amino-2-[[3,4-bis(2-methylpentanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate
SMILESCCCC(C)C(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)C(C)C)C(=O)OC)cc1OC(=O)C(C)CCC
InChIInChI=1S/C29H45NO8/c1-9-11-19(5)26(32)37-23-14-13-22(15-24(23)38-27(33)20(6)12-10-2)17-29(30,28(34)35-8)16-21(7)36-25(31)18(3)4/h13-15,18-21H,9-12,16-17,30H2,1-8H3/t19?,20?,21-,29?/m0/s1
InChIKeyUPSMBTNKTGTDAJ-NEOHFSKUSA-N
MW535.68 g/mol
LogP4.76
Rot. Bonds15

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

methyl (4S)-2-amino-2-[[3,4-bis(2-methylpentanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate (PubChem CID 90824484) has the molecular formula C29H45NO8 and a molecular weight of 535.68 g/mol. Its IUPAC name is methyl (4S)-2-amino-2-[[3,4-bis(2-methylpentanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate.

Molecular Properties

Compound Namemethyl (4S)-2-amino-2-[[3,4-bis(2-methylpentanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate
PubChem CID90824484
Molecular FormulaC29H45NO8
Molecular Weight535.68 g/mol
Exact Mass535.31
IUPAC Namemethyl (4S)-2-amino-2-[[3,4-bis(2-methylpentanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate
SMILESCCCC(C)C(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)C(C)C)C(=O)OC)cc1OC(=O)C(C)CCC
InChIInChI=1S/C29H45NO8/c1-9-11-19(5)26(32)37-23-14-13-22(15-24(23)38-27(33)20(6)12-10-2)17-29(30,28(34)35-8)16-21(7)36-25(31)18(3)4/h13-15,18-21H,9-12,16-17,30H2,1-8H3/t19?,20?,21-,29?/m0/s1
InChIKeyUPSMBTNKTGTDAJ-NEOHFSKUSA-N
XLogP4.76
TPSA131.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.68
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

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-methylbutanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate
CID 91119586
methyl (2S)-2-amino-2-[(3,4-diacetyloxyphenyl)methyl]-4-(2-methylpentanoyloxy)pentanoate
CID 66950913
methyl (2S)-2-amino-4-(2-methylpropanoyloxy)-2-[[3-pentan-2-yloxycarbonyloxy-4-[(2S)-pentan-2-yl]oxycarbonyloxyphenyl]methyl]pentanoate
CID 66951448
methyl (2S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoate
CID 66945006
methyl (2S)-2-amino-2-[[3,4-di(butanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate
CID 66949809
methyl (4S)-2-amino-2-[[3,4-di(hexanoyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoate
CID 91087404
methyl (4S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate
CID 91399132
methyl (4S)-2-amino-2-[[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate
CID 91600244
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(butan-2-yloxycarbonyloxy)phenyl]methyl]-4-[(2S)-pentan-2-yl]oxycarbonyloxypentanoate
CID 66952047
(4S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoic acid
CID 66943590

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-2-amino-2-[[3,4-bis(2-methylpentanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate?
The IUPAC name of methyl (4S)-2-amino-2-[[3,4-bis(2-methylpentanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate (CID 90824484) is methyl (4S)-2-amino-2-[[3,4-bis(2-methylpentanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate.
What is the SMILES notation for methyl (4S)-2-amino-2-[[3,4-bis(2-methylpentanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate?
The canonical SMILES for methyl (4S)-2-amino-2-[[3,4-bis(2-methylpentanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate is CCCC(C)C(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)C(C)C)C(=O)OC)cc1OC(=O)C(C)CCC.
What is the InChIKey of methyl (4S)-2-amino-2-[[3,4-bis(2-methylpentanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate?
The InChIKey is UPSMBTNKTGTDAJ-NEOHFSKUSA-N. The full InChI is InChI=1S/C29H45NO8/c1-9-11-19(5)26(32)37-23-14-13-22(15-24(23)38-27(33)20(6)12-10-2)17-29(30,28(34)35-8)16-21(7)36-25(31)18(3)4/h13-15,18-21H,9-12,16-17,30H2,1-8H3/t19?,20?,21-,29?/m0/s1.
What are the key properties of methyl (4S)-2-amino-2-[[3,4-bis(2-methylpentanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate?
methyl (4S)-2-amino-2-[[3,4-bis(2-methylpentanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate has a molecular weight of 535.68 g/mol, XLogP of 4.76, 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(2-methylpentanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate is sourced from PubChem (CID 90824484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).