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

C29H45NO8 — CID 91600244

IUPACmethyl (4S)-2-amino-2-[[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate
SMILESCOC(=O)C(N)(Cc1ccc(OC(=O)CC(C)(C)C)c(OC(=O)CC(C)(C)C)c1)C[C@H](C)OC(=O)C(C)C
InChIInChI=1S/C29H45NO8/c1-18(2)25(33)36-19(3)14-29(30,26(34)35-10)15-20-11-12-21(37-23(31)16-27(4,5)6)22(13-20)38-24(32)17-28(7,8)9/h11-13,18-19H,14-17,30H2,1-10H3/t19-,29?/m0/s1
InChIKeyNVGIHFJXMUJHCB-KCHZNAQISA-N
MW535.68 g/mol
LogP4.76
Rot. Bonds11

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

methyl (4S)-2-amino-2-[[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate (PubChem CID 91600244) 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(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate.

Molecular Properties

Compound Namemethyl (4S)-2-amino-2-[[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate
PubChem CID91600244
Molecular FormulaC29H45NO8
Molecular Weight535.68 g/mol
Exact Mass535.31
IUPAC Namemethyl (4S)-2-amino-2-[[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate
SMILESCOC(=O)C(N)(Cc1ccc(OC(=O)CC(C)(C)C)c(OC(=O)CC(C)(C)C)c1)C[C@H](C)OC(=O)C(C)C
InChIInChI=1S/C29H45NO8/c1-18(2)25(33)36-19(3)14-29(30,26(34)35-10)15-20-11-12-21(37-23(31)16-27(4,5)6)22(13-20)38-24(32)17-28(7,8)9/h11-13,18-19H,14-17,30H2,1-10H3/t19-,29?/m0/s1
InChIKeyNVGIHFJXMUJHCB-KCHZNAQISA-N
XLogP4.76
TPSA131.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
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'}

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Related Compounds

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(2-methylbutanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate
CID 91119586
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-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 (2S)-2-amino-4-(2-methylpropanoyloxy)-2-[[3-pentan-2-yloxycarbonyloxy-4-[(2S)-pentan-2-yl]oxycarbonyloxyphenyl]methyl]pentanoate
CID 66951448
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(2-methylpropanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)pentanoate
CID 66951735
(4S)-2-amino-2-[[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoic acid
CID 66944269
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(propanoyloxy)phenyl]methyl]-4-(3-methylpentanoyloxy)pentanoate
CID 66949882
methyl (2S)-2-amino-2-[(3,4-diacetyloxyphenyl)methyl]-4-(2-methylpentanoyloxy)pentanoate
CID 66950913

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-2-amino-2-[[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate?
The IUPAC name of methyl (4S)-2-amino-2-[[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate (CID 91600244) is methyl (4S)-2-amino-2-[[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate.
What is the SMILES notation for methyl (4S)-2-amino-2-[[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate?
The canonical SMILES for methyl (4S)-2-amino-2-[[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate is COC(=O)C(N)(Cc1ccc(OC(=O)CC(C)(C)C)c(OC(=O)CC(C)(C)C)c1)C[C@H](C)OC(=O)C(C)C.
What is the InChIKey of methyl (4S)-2-amino-2-[[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate?
The InChIKey is NVGIHFJXMUJHCB-KCHZNAQISA-N. The full InChI is InChI=1S/C29H45NO8/c1-18(2)25(33)36-19(3)14-29(30,26(34)35-10)15-20-11-12-21(37-23(31)16-27(4,5)6)22(13-20)38-24(32)17-28(7,8)9/h11-13,18-19H,14-17,30H2,1-10H3/t19-,29?/m0/s1.
What are the key properties of methyl (4S)-2-amino-2-[[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate?
methyl (4S)-2-amino-2-[[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate has a molecular weight of 535.68 g/mol, XLogP of 4.76, 11 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(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate is sourced from PubChem (CID 91600244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).