(2S)-5-acetyloxy-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-4-methylpentanoic acid

C26H39NO10 — CID 66944960

IUPAC(2S)-5-acetyloxy-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-4-methylpentanoic acid
SMILESCCC(C)COC(=O)Oc1ccc(C(C(C)COC(C)=O)[C@H](N)C(=O)O)cc1OC(=O)OCC(C)CC
InChIInChI=1S/C26H39NO10/c1-7-15(3)12-34-25(31)36-20-10-9-19(11-21(20)37-26(32)35-13-16(4)8-2)22(23(27)24(29)30)17(5)14-33-18(6)28/h9-11,15-17,22-23H,7-8,12-14,27H2,1-6H3,(H,29,30)/t15?,16?,17?,22?,23-/m0/s1
InChIKeyZQSMILOQWZLVQF-FPJYJELGSA-N
MW525.60 g/mol
LogP4.50
Rot. Bonds14

About (2S)-5-acetyloxy-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-4-methylpentanoic acid

(2S)-5-acetyloxy-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-4-methylpentanoic acid (PubChem CID 66944960) has the molecular formula C26H39NO10 and a molecular weight of 525.60 g/mol. Its IUPAC name is (2S)-5-acetyloxy-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-5-acetyloxy-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-4-methylpentanoic acid
PubChem CID66944960
Molecular FormulaC26H39NO10
Molecular Weight525.60 g/mol
Exact Mass525.26
IUPAC Name(2S)-5-acetyloxy-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-4-methylpentanoic acid
SMILESCCC(C)COC(=O)Oc1ccc(C(C(C)COC(C)=O)[C@H](N)C(=O)O)cc1OC(=O)OCC(C)CC
InChIInChI=1S/C26H39NO10/c1-7-15(3)12-34-25(31)36-20-10-9-19(11-21(20)37-26(32)35-13-16(4)8-2)22(23(27)24(29)30)17(5)14-33-18(6)28/h9-11,15-17,22-23H,7-8,12-14,27H2,1-6H3,(H,29,30)/t15?,16?,17?,22?,23-/m0/s1
InChIKeyZQSMILOQWZLVQF-FPJYJELGSA-N
XLogP4.50
TPSA160.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.60
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-(3,4-diacetyloxyphenyl)-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid
CID 66944811
(2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-4-methyl-5-phenoxycarbonyloxypentanoic acid
CID 66948332
(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid
CID 66944512
(2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid
CID 66947265
(2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid
CID 66943093
(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid
CID 66944627
(2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]-5-butoxycarbonyloxy-4-methylpentanoic acid
CID 66947029
(2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-butan-2-yloxycarbonyloxy-4-methylpentanoic acid
CID 66947711
(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-4-methyl-5-(3-methylpentanoyloxy)pentanoic acid
CID 66942648
(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid
CID 66943525
(2S)-2-amino-3-(3,4-diacetyloxyphenyl)-4-methyl-5-(2-methylbutanoyloxy)pentanoic acid
CID 66945757
(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoic acid
CID 66943892

Frequently Asked Questions

What is the IUPAC name of (2S)-5-acetyloxy-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-4-methylpentanoic acid?
The IUPAC name of (2S)-5-acetyloxy-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-4-methylpentanoic acid (CID 66944960) is (2S)-5-acetyloxy-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-5-acetyloxy-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-4-methylpentanoic acid?
The canonical SMILES for (2S)-5-acetyloxy-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-4-methylpentanoic acid is CCC(C)COC(=O)Oc1ccc(C(C(C)COC(C)=O)[C@H](N)C(=O)O)cc1OC(=O)OCC(C)CC.
What is the InChIKey of (2S)-5-acetyloxy-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-4-methylpentanoic acid?
The InChIKey is ZQSMILOQWZLVQF-FPJYJELGSA-N. The full InChI is InChI=1S/C26H39NO10/c1-7-15(3)12-34-25(31)36-20-10-9-19(11-21(20)37-26(32)35-13-16(4)8-2)22(23(27)24(29)30)17(5)14-33-18(6)28/h9-11,15-17,22-23H,7-8,12-14,27H2,1-6H3,(H,29,30)/t15?,16?,17?,22?,23-/m0/s1.
What are the key properties of (2S)-5-acetyloxy-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-4-methylpentanoic acid?
(2S)-5-acetyloxy-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-4-methylpentanoic acid has a molecular weight of 525.60 g/mol, XLogP of 4.50, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-acetyloxy-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-4-methylpentanoic acid is sourced from PubChem (CID 66944960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).