(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylpentanoic acid

C25H37NO8 — CID 66944723

IUPAC(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylpentanoic acid
SMILESCCCC(=O)Oc1ccc(C(C(C)COC(=O)C(C)(C)C)[C@H](N)C(=O)O)cc1OC(=O)CCC
InChIInChI=1S/C25H37NO8/c1-7-9-19(27)33-17-12-11-16(13-18(17)34-20(28)10-8-2)21(22(26)23(29)30)15(3)14-32-24(31)25(4,5)6/h11-13,15,21-22H,7-10,14,26H2,1-6H3,(H,29,30)/t15?,21?,22-/m0/s1
InChIKeyBPBSBHSPRCJHIS-KGSCVUAUSA-N
MW479.57 g/mol
LogP3.82
Rot. Bonds12

About (2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylpentanoic acid

(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylpentanoic acid (PubChem CID 66944723) has the molecular formula C25H37NO8 and a molecular weight of 479.57 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylpentanoic acid
PubChem CID66944723
Molecular FormulaC25H37NO8
Molecular Weight479.57 g/mol
Exact Mass479.25
IUPAC Name(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylpentanoic acid
SMILESCCCC(=O)Oc1ccc(C(C(C)COC(=O)C(C)(C)C)[C@H](N)C(=O)O)cc1OC(=O)CCC
InChIInChI=1S/C25H37NO8/c1-7-9-19(27)33-17-12-11-16(13-18(17)34-20(28)10-8-2)21(22(26)23(29)30)15(3)14-32-24(31)25(4,5)6/h11-13,15,21-22H,7-10,14,26H2,1-6H3,(H,29,30)/t15?,21?,22-/m0/s1
InChIKeyBPBSBHSPRCJHIS-KGSCVUAUSA-N
XLogP3.82
TPSA142.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylpentanoic acid
CID 66945549
(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-methoxycarbonyloxy-4-methylpentanoic acid
CID 66947468
(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-4-methyl-5-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid
CID 66948262
(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-4-methyl-5-propoxycarbonyloxypentanoic acid
CID 66948141
(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-5-butanoyloxy-4-methylpentanoic acid
CID 66942475
(2S)-2-amino-5-butanoyloxy-3-[3,4-di(hexanoyloxy)phenyl]-4-methylpentanoic acid
CID 66943039
(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylpentanoic acid
CID 66943129
(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-5-butanoyloxy-4-methylpentanoic acid
CID 66944162
(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-butanoyloxy-4-methylpentanoic acid
CID 66944799
(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-4-methyl-5-pentan-2-yloxycarbonyloxypentanoic acid
CID 66944201
(2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]-5-(3,3-dimethylbutanoyloxy)-4-methylpentanoic acid
CID 66943055
(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-5-(2,2-dimethylbutanoyloxy)-4-methylpentanoic acid
CID 66945381

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylpentanoic acid?
The IUPAC name of (2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylpentanoic acid (CID 66944723) is (2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylpentanoic acid is CCCC(=O)Oc1ccc(C(C(C)COC(=O)C(C)(C)C)[C@H](N)C(=O)O)cc1OC(=O)CCC.
What is the InChIKey of (2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylpentanoic acid?
The InChIKey is BPBSBHSPRCJHIS-KGSCVUAUSA-N. The full InChI is InChI=1S/C25H37NO8/c1-7-9-19(27)33-17-12-11-16(13-18(17)34-20(28)10-8-2)21(22(26)23(29)30)15(3)14-32-24(31)25(4,5)6/h11-13,15,21-22H,7-10,14,26H2,1-6H3,(H,29,30)/t15?,21?,22-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylpentanoic acid?
(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylpentanoic acid has a molecular weight of 479.57 g/mol, XLogP of 3.82, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylpentanoic acid is sourced from PubChem (CID 66944723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).