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

C28H43NO11 — CID 66948170

IUPAC(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid
SMILESCC(C)COC(=O)Oc1ccc(C(C(C)COC(=O)OCC(C)(C)C)[C@H](N)C(=O)O)cc1OC(=O)OCC(C)C
InChIInChI=1S/C28H43NO11/c1-16(2)12-35-26(33)39-20-10-9-19(11-21(20)40-27(34)36-13-17(3)4)22(23(29)24(30)31)18(5)14-37-25(32)38-15-28(6,7)8/h9-11,16-18,22-23H,12-15,29H2,1-8H3,(H,30,31)/t18?,22?,23-/m0/s1
InChIKeyPNIFEJRXNCQLML-CKRJSAQMSA-N
MW569.65 g/mol
LogP5.36
Rot. Bonds13

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

(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid (PubChem CID 66948170) has the molecular formula C28H43NO11 and a molecular weight of 569.65 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid
PubChem CID66948170
Molecular FormulaC28H43NO11
Molecular Weight569.65 g/mol
Exact Mass569.28
IUPAC Name(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid
SMILESCC(C)COC(=O)Oc1ccc(C(C(C)COC(=O)OCC(C)(C)C)[C@H](N)C(=O)O)cc1OC(=O)OCC(C)C
InChIInChI=1S/C28H43NO11/c1-16(2)12-35-26(33)39-20-10-9-19(11-21(20)40-27(34)36-13-17(3)4)22(23(29)24(30)31)18(5)14-37-25(32)38-15-28(6,7)8/h9-11,16-18,22-23H,12-15,29H2,1-8H3,(H,30,31)/t18?,22?,23-/m0/s1
InChIKeyPNIFEJRXNCQLML-CKRJSAQMSA-N
XLogP5.36
TPSA169.91 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500569.65
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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(3-methylbutanoyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid
CID 66947528
(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(3,3-dimethylbutanoyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid
CID 66944141
(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(4-methylpentanoyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid
CID 66947152
(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(2-methylpropoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylpentanoic acid
CID 66943129
(2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid
CID 66946638
(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-4-methylpentanoic acid
CID 66944834
(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(butoxycarbonyloxy)phenyl]-5-butoxycarbonyloxy-4-methylpentanoic acid
CID 66947029

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid?
The IUPAC name of (2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid (CID 66948170) is (2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid is CC(C)COC(=O)Oc1ccc(C(C(C)COC(=O)OCC(C)(C)C)[C@H](N)C(=O)O)cc1OC(=O)OCC(C)C.
What is the InChIKey of (2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid?
The InChIKey is PNIFEJRXNCQLML-CKRJSAQMSA-N. The full InChI is InChI=1S/C28H43NO11/c1-16(2)12-35-26(33)39-20-10-9-19(11-21(20)40-27(34)36-13-17(3)4)22(23(29)24(30)31)18(5)14-37-25(32)38-15-28(6,7)8/h9-11,16-18,22-23H,12-15,29H2,1-8H3,(H,30,31)/t18?,22?,23-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid?
(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid has a molecular weight of 569.65 g/mol, XLogP of 5.36, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid is sourced from PubChem (CID 66948170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).