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

C29H45NO9 — CID 66949480

IUPACmethyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoate
SMILESCCCCCOC(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(=O)CC(C)C)c(OC(=O)CC(C)C)c1)C(=O)OC
InChIInChI=1S/C29H45NO9/c1-8-9-10-13-36-28(34)37-21(6)17-29(30,27(33)35-7)18-22-11-12-23(38-25(31)14-19(2)3)24(16-22)39-26(32)15-20(4)5/h11-12,16,19-21H,8-10,13-15,17-18,30H2,1-7H3/t21-,29?/m0/s1
InChIKeyDUWBRYMGSPYTRB-TYKNXJODSA-N
MW551.68 g/mol
LogP5.12
Rot. Bonds16

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

methyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoate (PubChem CID 66949480) has the molecular formula C29H45NO9 and a molecular weight of 551.68 g/mol. Its IUPAC name is methyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoate.

Molecular Properties

Compound Namemethyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoate
PubChem CID66949480
Molecular FormulaC29H45NO9
Molecular Weight551.68 g/mol
Exact Mass551.31
IUPAC Namemethyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoate
SMILESCCCCCOC(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(=O)CC(C)C)c(OC(=O)CC(C)C)c1)C(=O)OC
InChIInChI=1S/C29H45NO9/c1-8-9-10-13-36-28(34)37-21(6)17-29(30,27(33)35-7)18-22-11-12-23(38-25(31)14-19(2)3)24(16-22)39-26(32)15-20(4)5/h11-12,16,19-21H,8-10,13-15,17-18,30H2,1-7H3/t21-,29?/m0/s1
InChIKeyDUWBRYMGSPYTRB-TYKNXJODSA-N
XLogP5.12
TPSA140.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.68
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-pentoxycarbonyloxypentanoate
CID 66950423
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(3-methylbutanoyloxy)phenyl]methyl]-4-(2-methylbutoxycarbonyloxy)pentanoate
CID 66945471
methyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-pentanoyloxypentanoate
CID 91252000
methyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate
CID 91366565
(4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
CID 66944176
(4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-butoxycarbonyloxypentanoic acid
CID 66949370
(4S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutoxycarbonyloxy)pentanoic acid
CID 66944747
(4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoic acid
CID 66950271
(2S,4S)-2-amino-2-[[3,4-bis(butoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutanoyloxy)pentanoic acid
CID 68795083
methyl (4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-pentanoyloxypentanoate
CID 91546079
(4S)-2-amino-2-[[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoic acid
CID 66951468

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoate?
The IUPAC name of methyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoate (CID 66949480) is methyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoate.
What is the SMILES notation for methyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoate?
The canonical SMILES for methyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoate is CCCCCOC(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(=O)CC(C)C)c(OC(=O)CC(C)C)c1)C(=O)OC.
What is the InChIKey of methyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoate?
The InChIKey is DUWBRYMGSPYTRB-TYKNXJODSA-N. The full InChI is InChI=1S/C29H45NO9/c1-8-9-10-13-36-28(34)37-21(6)17-29(30,27(33)35-7)18-22-11-12-23(38-25(31)14-19(2)3)24(16-22)39-26(32)15-20(4)5/h11-12,16,19-21H,8-10,13-15,17-18,30H2,1-7H3/t21-,29?/m0/s1.
What are the key properties of methyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoate?
methyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoate has a molecular weight of 551.68 g/mol, XLogP of 5.12, 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(3-methylbutanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoate is sourced from PubChem (CID 66949480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).