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

C28H43NO9 — CID 66947528

IUPAC(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid
SMILESCC(C)CC(=O)Oc1ccc(C(C(C)COC(=O)OCC(C)(C)C)[C@H](N)C(=O)O)cc1OC(=O)CC(C)C
InChIInChI=1S/C28H43NO9/c1-16(2)11-22(30)37-20-10-9-19(13-21(20)38-23(31)12-17(3)4)24(25(29)26(32)33)18(5)14-35-27(34)36-15-28(6,7)8/h9-10,13,16-18,24-25H,11-12,14-15,29H2,1-8H3,(H,32,33)/t18?,24?,25-/m0/s1
InChIKeyPJOIORHXRLTXQY-VHNLKAGOSA-N
MW537.65 g/mol
LogP4.92
Rot. Bonds13

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

(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid (PubChem CID 66947528) has the molecular formula C28H43NO9 and a molecular weight of 537.65 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid
PubChem CID66947528
Molecular FormulaC28H43NO9
Molecular Weight537.65 g/mol
Exact Mass537.29
IUPAC Name(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid
SMILESCC(C)CC(=O)Oc1ccc(C(C(C)COC(=O)OCC(C)(C)C)[C@H](N)C(=O)O)cc1OC(=O)CC(C)C
InChIInChI=1S/C28H43NO9/c1-16(2)11-22(30)37-20-10-9-19(13-21(20)38-23(31)12-17(3)4)24(25(29)26(32)33)18(5)14-35-27(34)36-15-28(6,7)8/h9-10,13,16-18,24-25H,11-12,14-15,29H2,1-8H3,(H,32,33)/t18?,24?,25-/m0/s1
InChIKeyPJOIORHXRLTXQY-VHNLKAGOSA-N
XLogP4.92
TPSA151.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.65
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid with MolForge

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Related Compounds

(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-bis(2-methylpropoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid
CID 66948170
(2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid
CID 66944141
(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid
CID 66947152
(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(2-methylbutanoyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid
CID 66946919
(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(2,2-dimethylbutanoyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid
CID 66946638
(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-(3-methylbutoxycarbonyloxy)pentanoic acid
CID 66947873
(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoic acid
CID 66943892
(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(3,3-dimethylbutanoyloxy)phenyl]-5-(3,3-dimethylbutanoyloxy)-4-methylpentanoic acid
CID 66943055

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid?
The IUPAC name of (2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid (CID 66947528) is (2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid is CC(C)CC(=O)Oc1ccc(C(C(C)COC(=O)OCC(C)(C)C)[C@H](N)C(=O)O)cc1OC(=O)CC(C)C.
What is the InChIKey of (2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid?
The InChIKey is PJOIORHXRLTXQY-VHNLKAGOSA-N. The full InChI is InChI=1S/C28H43NO9/c1-16(2)11-22(30)37-20-10-9-19(13-21(20)38-23(31)12-17(3)4)24(25(29)26(32)33)18(5)14-35-27(34)36-15-28(6,7)8/h9-10,13,16-18,24-25H,11-12,14-15,29H2,1-8H3,(H,32,33)/t18?,24?,25-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid?
(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid has a molecular weight of 537.65 g/mol, XLogP of 4.92, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid is sourced from PubChem (CID 66947528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).