methyl (2S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-(3-methylpentanoyloxy)pentanoate

C25H37NO8 — CID 66949882

IUPACmethyl (2S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-(3-methylpentanoyloxy)pentanoate
SMILESCCC(=O)Oc1ccc(C[C@](N)(CC(C)OC(=O)CC(C)CC)C(=O)OC)cc1OC(=O)CC
InChIInChI=1S/C25H37NO8/c1-7-16(4)12-23(29)32-17(5)14-25(26,24(30)31-6)15-18-10-11-19(33-21(27)8-2)20(13-18)34-22(28)9-3/h10-11,13,16-17H,7-9,12,14-15,26H2,1-6H3/t16?,17?,25-/m1/s1
InChIKeyONTGOSYPOCXOLX-WFUJHSFVSA-N
MW479.57 g/mol
LogP3.49
Rot. Bonds13

About methyl (2S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-(3-methylpentanoyloxy)pentanoate

methyl (2S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-(3-methylpentanoyloxy)pentanoate (PubChem CID 66949882) has the molecular formula C25H37NO8 and a molecular weight of 479.57 g/mol. Its IUPAC name is methyl (2S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-(3-methylpentanoyloxy)pentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-(3-methylpentanoyloxy)pentanoate
PubChem CID66949882
Molecular FormulaC25H37NO8
Molecular Weight479.57 g/mol
Exact Mass479.25
IUPAC Namemethyl (2S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-(3-methylpentanoyloxy)pentanoate
SMILESCCC(=O)Oc1ccc(C[C@](N)(CC(C)OC(=O)CC(C)CC)C(=O)OC)cc1OC(=O)CC
InChIInChI=1S/C25H37NO8/c1-7-16(4)12-23(29)32-17(5)14-25(26,24(30)31-6)15-18-10-11-19(33-21(27)8-2)20(13-18)34-22(28)9-3/h10-11,13,16-17H,7-9,12,14-15,26H2,1-6H3/t16?,17?,25-/m1/s1
InChIKeyONTGOSYPOCXOLX-WFUJHSFVSA-N
XLogP3.49
TPSA131.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 53.49
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 (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(pentanoyloxy)phenyl]methyl]-4-(3-methylpentanoyloxy)pentanoate
CID 66951984
methyl (4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-pentanoyloxypentanoate
CID 91546079
methyl (2S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-(4-methylpentanoyloxy)pentanoate
CID 66951410
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(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
(4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-butanoyloxypentanoic acid
CID 66949904
methyl (2S)-2-amino-2-[[3,4-di(butanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate
CID 66949809
(4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-(3-methylpentanoyloxy)pentanoic acid
CID 66947401
(4S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
CID 66949307
(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 (2S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-(3-methylpentanoyloxy)pentanoate?
The IUPAC name of methyl (2S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-(3-methylpentanoyloxy)pentanoate (CID 66949882) is methyl (2S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-(3-methylpentanoyloxy)pentanoate.
What is the SMILES notation for methyl (2S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-(3-methylpentanoyloxy)pentanoate?
The canonical SMILES for methyl (2S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-(3-methylpentanoyloxy)pentanoate is CCC(=O)Oc1ccc(C[C@](N)(CC(C)OC(=O)CC(C)CC)C(=O)OC)cc1OC(=O)CC.
What is the InChIKey of methyl (2S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-(3-methylpentanoyloxy)pentanoate?
The InChIKey is ONTGOSYPOCXOLX-WFUJHSFVSA-N. The full InChI is InChI=1S/C25H37NO8/c1-7-16(4)12-23(29)32-17(5)14-25(26,24(30)31-6)15-18-10-11-19(33-21(27)8-2)20(13-18)34-22(28)9-3/h10-11,13,16-17H,7-9,12,14-15,26H2,1-6H3/t16?,17?,25-/m1/s1.
What are the key properties of methyl (2S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-(3-methylpentanoyloxy)pentanoate?
methyl (2S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-(3-methylpentanoyloxy)pentanoate has a molecular weight of 479.57 g/mol, XLogP of 3.49, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-(3-methylpentanoyloxy)pentanoate is sourced from PubChem (CID 66949882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).