methyl (2S)-2-amino-2-[[3,4-di(butanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate

C25H37NO8 — CID 66949809

IUPACmethyl (2S)-2-amino-2-[[3,4-di(butanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate
SMILESCCCC(=O)Oc1ccc(C[C@](N)(CC(C)OC(=O)C(C)C)C(=O)OC)cc1OC(=O)CCC
InChIInChI=1S/C25H37NO8/c1-7-9-21(27)33-19-12-11-18(13-20(19)34-22(28)10-8-2)15-25(26,24(30)31-6)14-17(5)32-23(29)16(3)4/h11-13,16-17H,7-10,14-15,26H2,1-6H3/t17?,25-/m1/s1
InChIKeyQYISAHPLTLQYBU-DNIBEGIYSA-N
MW479.57 g/mol
LogP3.49
Rot. Bonds13

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

methyl (2S)-2-amino-2-[[3,4-di(butanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate (PubChem CID 66949809) 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(butanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-2-[[3,4-di(butanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate
PubChem CID66949809
Molecular FormulaC25H37NO8
Molecular Weight479.57 g/mol
Exact Mass479.25
IUPAC Namemethyl (2S)-2-amino-2-[[3,4-di(butanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate
SMILESCCCC(=O)Oc1ccc(C[C@](N)(CC(C)OC(=O)C(C)C)C(=O)OC)cc1OC(=O)CCC
InChIInChI=1S/C25H37NO8/c1-7-9-21(27)33-19-12-11-18(13-20(19)34-22(28)10-8-2)15-25(26,24(30)31-6)14-17(5)32-23(29)16(3)4/h11-13,16-17H,7-10,14-15,26H2,1-6H3/t17?,25-/m1/s1
InChIKeyQYISAHPLTLQYBU-DNIBEGIYSA-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-methylbutanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate
CID 91119586
methyl (4S)-2-amino-2-[[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate
CID 91600244
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 (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(pentoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate
CID 91251871
methyl (4S)-2-amino-2-[[3,4-di(hexanoyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoate
CID 91087404
methyl (2S)-2-amino-2-[[3,4-di(pentanoyloxy)phenyl]methyl]-4-(3-methylpentanoyloxy)pentanoate
CID 66951984
methyl (2S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-(4-methylpentanoyloxy)pentanoate
CID 66951410
methyl (2S)-2-amino-2-[[3,4-di(hexanoyloxy)phenyl]methyl]-4-(4-methylpentanoyloxy)pentanoate
CID 66947001
methyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-pentanoyloxypentanoate
CID 91252000

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-2-[[3,4-di(butanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate?
The IUPAC name of methyl (2S)-2-amino-2-[[3,4-di(butanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate (CID 66949809) is methyl (2S)-2-amino-2-[[3,4-di(butanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate.
What is the SMILES notation for methyl (2S)-2-amino-2-[[3,4-di(butanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate?
The canonical SMILES for methyl (2S)-2-amino-2-[[3,4-di(butanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate is CCCC(=O)Oc1ccc(C[C@](N)(CC(C)OC(=O)C(C)C)C(=O)OC)cc1OC(=O)CCC.
What is the InChIKey of methyl (2S)-2-amino-2-[[3,4-di(butanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate?
The InChIKey is QYISAHPLTLQYBU-DNIBEGIYSA-N. The full InChI is InChI=1S/C25H37NO8/c1-7-9-21(27)33-19-12-11-18(13-20(19)34-22(28)10-8-2)15-25(26,24(30)31-6)14-17(5)32-23(29)16(3)4/h11-13,16-17H,7-10,14-15,26H2,1-6H3/t17?,25-/m1/s1.
What are the key properties of methyl (2S)-2-amino-2-[[3,4-di(butanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate?
methyl (2S)-2-amino-2-[[3,4-di(butanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)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(butanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate is sourced from PubChem (CID 66949809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).