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

C30H47NO8 — CID 91546079

IUPACmethyl (4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-pentanoyloxypentanoate
SMILESCCCCC(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(=O)CC(C)CC)c(OC(=O)CC(C)CC)c1)C(=O)OC
InChIInChI=1S/C30H47NO8/c1-8-11-12-26(32)37-22(6)18-30(31,29(35)36-7)19-23-13-14-24(38-27(33)15-20(4)9-2)25(17-23)39-28(34)16-21(5)10-3/h13-14,17,20-22H,8-12,15-16,18-19,31H2,1-7H3/t20?,21?,22-,30?/m0/s1
InChIKeyHSSLPEQXBNSNKI-TVURCORVSA-N
MW549.71 g/mol
LogP5.29
Rot. Bonds17

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

methyl (4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-pentanoyloxypentanoate (PubChem CID 91546079) has the molecular formula C30H47NO8 and a molecular weight of 549.71 g/mol. Its IUPAC name is methyl (4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-pentanoyloxypentanoate.

Molecular Properties

Compound Namemethyl (4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-pentanoyloxypentanoate
PubChem CID91546079
Molecular FormulaC30H47NO8
Molecular Weight549.71 g/mol
Exact Mass549.33
IUPAC Namemethyl (4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-pentanoyloxypentanoate
SMILESCCCCC(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(=O)CC(C)CC)c(OC(=O)CC(C)CC)c1)C(=O)OC
InChIInChI=1S/C30H47NO8/c1-8-11-12-26(32)37-22(6)18-30(31,29(35)36-7)19-23-13-14-24(38-27(33)15-20(4)9-2)25(17-23)39-28(34)16-21(5)10-3/h13-14,17,20-22H,8-12,15-16,18-19,31H2,1-7H3/t20?,21?,22-,30?/m0/s1
InChIKeyHSSLPEQXBNSNKI-TVURCORVSA-N
XLogP5.29
TPSA131.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.71
LogP ≤ 55.29
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(pentanoyloxy)phenyl]methyl]-4-(3-methylpentanoyloxy)pentanoate
CID 66951984
methyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-pentanoyloxypentanoate
CID 91252000
methyl (2S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-(3-methylpentanoyloxy)pentanoate
CID 66949882
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(hexanoyloxy)phenyl]methyl]-4-(4-methylpentanoyloxy)pentanoate
CID 66947001
(4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-butanoyloxypentanoic acid
CID 66949904
methyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-(2-methylbutoxycarbonyloxy)pentanoate
CID 66945471
methyl (2S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-(4-methylpentanoyloxy)pentanoate
CID 66951410
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(3-methylbutanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoate
CID 66949480
methyl (2S)-2-amino-2-[[3,4-di(butanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate
CID 66949809
(4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-butan-2-yloxycarbonyloxypentanoic acid
CID 66947448

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-pentanoyloxypentanoate?
The IUPAC name of methyl (4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-pentanoyloxypentanoate (CID 91546079) is methyl (4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-pentanoyloxypentanoate.
What is the SMILES notation for methyl (4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-pentanoyloxypentanoate?
The canonical SMILES for methyl (4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-pentanoyloxypentanoate is CCCCC(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(=O)CC(C)CC)c(OC(=O)CC(C)CC)c1)C(=O)OC.
What is the InChIKey of methyl (4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-pentanoyloxypentanoate?
The InChIKey is HSSLPEQXBNSNKI-TVURCORVSA-N. The full InChI is InChI=1S/C30H47NO8/c1-8-11-12-26(32)37-22(6)18-30(31,29(35)36-7)19-23-13-14-24(38-27(33)15-20(4)9-2)25(17-23)39-28(34)16-21(5)10-3/h13-14,17,20-22H,8-12,15-16,18-19,31H2,1-7H3/t20?,21?,22-,30?/m0/s1.
What are the key properties of methyl (4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-pentanoyloxypentanoate?
methyl (4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-pentanoyloxypentanoate has a molecular weight of 549.71 g/mol, XLogP of 5.29, 17 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-methylpentanoyloxy)phenyl]methyl]-4-pentanoyloxypentanoate is sourced from PubChem (CID 91546079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).