methyl (4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-[(2S)-pentan-2-yl]oxycarbonyloxypentanoate

C29H45NO11 — CID 66952194

IUPACmethyl (4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-[(2S)-pentan-2-yl]oxycarbonyloxypentanoate
SMILESCCC[C@H](C)OC(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(=O)OCC(C)C)c(OC(=O)OCC(C)C)c1)C(=O)OC
InChIInChI=1S/C29H45NO11/c1-9-10-20(6)38-28(34)39-21(7)14-29(30,25(31)35-8)15-22-11-12-23(40-26(32)36-16-18(2)3)24(13-22)41-27(33)37-17-19(4)5/h11-13,18-21H,9-10,14-17,30H2,1-8H3/t20-,21-,29?/m0/s1
InChIKeyPHQOBVRFWYZGRV-RLTOAWKYSA-N
MW583.68 g/mol
LogP5.56
Rot. Bonds15

About methyl (4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-[(2S)-pentan-2-yl]oxycarbonyloxypentanoate

methyl (4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-[(2S)-pentan-2-yl]oxycarbonyloxypentanoate (PubChem CID 66952194) has the molecular formula C29H45NO11 and a molecular weight of 583.68 g/mol. Its IUPAC name is methyl (4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-[(2S)-pentan-2-yl]oxycarbonyloxypentanoate.

Molecular Properties

Compound Namemethyl (4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-[(2S)-pentan-2-yl]oxycarbonyloxypentanoate
PubChem CID66952194
Molecular FormulaC29H45NO11
Molecular Weight583.68 g/mol
Exact Mass583.30
IUPAC Namemethyl (4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-[(2S)-pentan-2-yl]oxycarbonyloxypentanoate
SMILESCCC[C@H](C)OC(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(=O)OCC(C)C)c(OC(=O)OCC(C)C)c1)C(=O)OC
InChIInChI=1S/C29H45NO11/c1-9-10-20(6)38-28(34)39-21(7)14-29(30,25(31)35-8)15-22-11-12-23(40-26(32)36-16-18(2)3)24(13-22)41-27(33)37-17-19(4)5/h11-13,18-21H,9-10,14-17,30H2,1-8H3/t20-,21-,29?/m0/s1
InChIKeyPHQOBVRFWYZGRV-RLTOAWKYSA-N
XLogP5.56
TPSA158.91 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500583.68
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze methyl (4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-[(2S)-pentan-2-yl]oxycarbonyloxypentanoate 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 (4S)-2-amino-2-[[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]methyl]-4-[(2S)-pentan-2-yl]oxycarbonyloxypentanoate
CID 66952047
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(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-propanoyloxypentanoate
CID 90735329
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
(4S)-2-amino-2-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)pentanoic acid
CID 66947993
(4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
CID 66948462
methyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-(2-methylbutoxycarbonyloxy)pentanoate
CID 66945471
methyl (4S)-2-amino-2-[[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate
CID 91147947
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-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-[(2S)-butan-2-yl]oxycarbonyloxypentanoate
CID 66951310
methyl (4S)-2-amino-2-[[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate
CID 90743965

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-[(2S)-pentan-2-yl]oxycarbonyloxypentanoate?
The IUPAC name of methyl (4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-[(2S)-pentan-2-yl]oxycarbonyloxypentanoate (CID 66952194) is methyl (4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-[(2S)-pentan-2-yl]oxycarbonyloxypentanoate.
What is the SMILES notation for methyl (4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-[(2S)-pentan-2-yl]oxycarbonyloxypentanoate?
The canonical SMILES for methyl (4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-[(2S)-pentan-2-yl]oxycarbonyloxypentanoate is CCC[C@H](C)OC(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(=O)OCC(C)C)c(OC(=O)OCC(C)C)c1)C(=O)OC.
What is the InChIKey of methyl (4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-[(2S)-pentan-2-yl]oxycarbonyloxypentanoate?
The InChIKey is PHQOBVRFWYZGRV-RLTOAWKYSA-N. The full InChI is InChI=1S/C29H45NO11/c1-9-10-20(6)38-28(34)39-21(7)14-29(30,25(31)35-8)15-22-11-12-23(40-26(32)36-16-18(2)3)24(13-22)41-27(33)37-17-19(4)5/h11-13,18-21H,9-10,14-17,30H2,1-8H3/t20-,21-,29?/m0/s1.
What are the key properties of methyl (4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-[(2S)-pentan-2-yl]oxycarbonyloxypentanoate?
methyl (4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-[(2S)-pentan-2-yl]oxycarbonyloxypentanoate has a molecular weight of 583.68 g/mol, XLogP of 5.56, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-[(2S)-pentan-2-yl]oxycarbonyloxypentanoate is sourced from PubChem (CID 66952194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).