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

C27H41NO8 — CID 91119586

IUPACmethyl (4S)-2-amino-2-[[3,4-bis(2-methylbutanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate
SMILESCCC(C)C(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)C(C)C)C(=O)OC)cc1OC(=O)C(C)CC
InChIInChI=1S/C27H41NO8/c1-9-17(5)24(30)35-21-12-11-20(13-22(21)36-25(31)18(6)10-2)15-27(28,26(32)33-8)14-19(7)34-23(29)16(3)4/h11-13,16-19H,9-10,14-15,28H2,1-8H3/t17?,18?,19-,27?/m0/s1
InChIKeyAXHDGBPJVDVLFU-BHOXIDQHSA-N
MW507.62 g/mol
LogP3.98
Rot. Bonds13

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

methyl (4S)-2-amino-2-[[3,4-bis(2-methylbutanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate (PubChem CID 91119586) has the molecular formula C27H41NO8 and a molecular weight of 507.62 g/mol. Its IUPAC name is methyl (4S)-2-amino-2-[[3,4-bis(2-methylbutanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate.

Molecular Properties

Compound Namemethyl (4S)-2-amino-2-[[3,4-bis(2-methylbutanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate
PubChem CID91119586
Molecular FormulaC27H41NO8
Molecular Weight507.62 g/mol
Exact Mass507.28
IUPAC Namemethyl (4S)-2-amino-2-[[3,4-bis(2-methylbutanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate
SMILESCCC(C)C(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)C(C)C)C(=O)OC)cc1OC(=O)C(C)CC
InChIInChI=1S/C27H41NO8/c1-9-17(5)24(30)35-21-12-11-20(13-22(21)36-25(31)18(6)10-2)15-27(28,26(32)33-8)14-19(7)34-23(29)16(3)4/h11-13,16-19H,9-10,14-15,28H2,1-8H3/t17?,18?,19-,27?/m0/s1
InChIKeyAXHDGBPJVDVLFU-BHOXIDQHSA-N
XLogP3.98
TPSA131.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.62
LogP ≤ 53.98
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-methylbutanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-methylpentanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate
CID 90824484
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(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate
CID 91399132
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(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 (2S)-2-amino-2-[(3,4-diacetyloxyphenyl)methyl]-4-(2-methylpentanoyloxy)pentanoate
CID 66950913
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-methylpropanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoate
CID 66950423
methyl (2S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoate
CID 66945006
methyl (4S)-2-amino-2-[[3,4-di(hexanoyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoate
CID 91087404

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-2-amino-2-[[3,4-bis(2-methylbutanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate?
The IUPAC name of methyl (4S)-2-amino-2-[[3,4-bis(2-methylbutanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate (CID 91119586) is methyl (4S)-2-amino-2-[[3,4-bis(2-methylbutanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate.
What is the SMILES notation for methyl (4S)-2-amino-2-[[3,4-bis(2-methylbutanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate?
The canonical SMILES for methyl (4S)-2-amino-2-[[3,4-bis(2-methylbutanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate is CCC(C)C(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)C(C)C)C(=O)OC)cc1OC(=O)C(C)CC.
What is the InChIKey of methyl (4S)-2-amino-2-[[3,4-bis(2-methylbutanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate?
The InChIKey is AXHDGBPJVDVLFU-BHOXIDQHSA-N. The full InChI is InChI=1S/C27H41NO8/c1-9-17(5)24(30)35-21-12-11-20(13-22(21)36-25(31)18(6)10-2)15-27(28,26(32)33-8)14-19(7)34-23(29)16(3)4/h11-13,16-19H,9-10,14-15,28H2,1-8H3/t17?,18?,19-,27?/m0/s1.
What are the key properties of methyl (4S)-2-amino-2-[[3,4-bis(2-methylbutanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate?
methyl (4S)-2-amino-2-[[3,4-bis(2-methylbutanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate has a molecular weight of 507.62 g/mol, XLogP of 3.98, 13 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-methylbutanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate is sourced from PubChem (CID 91119586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).