(2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-propan-2-yloxycarbonyloxypentanoic acid

C28H43NO11 — CID 66944887

IUPAC(2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-propan-2-yloxycarbonyloxypentanoic acid
SMILESCCC(C)(C)OC(=O)Oc1ccc(C(C(C)COC(=O)OC(C)C)[C@H](N)C(=O)O)cc1OC(=O)OC(C)(C)CC
InChIInChI=1S/C28H43NO11/c1-10-27(6,7)39-25(33)37-19-13-12-18(14-20(19)38-26(34)40-28(8,9)11-2)21(22(29)23(30)31)17(5)15-35-24(32)36-16(3)4/h12-14,16-17,21-22H,10-11,15,29H2,1-9H3,(H,30,31)/t17?,21?,22-/m0/s1
InChIKeyGZQYVQGIDWTVDL-IVXJCAOYSA-N
MW569.65 g/mol
LogP5.79
Rot. Bonds13

About (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-propan-2-yloxycarbonyloxypentanoic acid

(2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-propan-2-yloxycarbonyloxypentanoic acid (PubChem CID 66944887) 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-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-propan-2-yloxycarbonyloxypentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-propan-2-yloxycarbonyloxypentanoic acid
PubChem CID66944887
Molecular FormulaC28H43NO11
Molecular Weight569.65 g/mol
Exact Mass569.28
IUPAC Name(2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-propan-2-yloxycarbonyloxypentanoic acid
SMILESCCC(C)(C)OC(=O)Oc1ccc(C(C(C)COC(=O)OC(C)C)[C@H](N)C(=O)O)cc1OC(=O)OC(C)(C)CC
InChIInChI=1S/C28H43NO11/c1-10-27(6,7)39-25(33)37-19-13-12-18(14-20(19)38-26(34)40-28(8,9)11-2)21(22(29)23(30)31)17(5)15-35-24(32)36-16(3)4/h12-14,16-17,21-22H,10-11,15,29H2,1-9H3,(H,30,31)/t17?,21?,22-/m0/s1
InChIKeyGZQYVQGIDWTVDL-IVXJCAOYSA-N
XLogP5.79
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 ≤ 55.79
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-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-propan-2-yloxycarbonyloxypentanoic 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(propan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoic acid
CID 66946764
(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-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)pentanoic acid
CID 66943257
(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-4-methyl-5-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid
CID 66943376
(2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-5-ethoxycarbonyloxy-4-methylhexanoic acid
CID 66950272
(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(2-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-propanoyloxyhexanoic acid
CID 66945354
(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(2,2-dimethylpropoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid
CID 66943525
(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-5-(2,2-dimethylbutanoyloxy)-4-methylpentanoic acid
CID 66945381
(2S,4R)-2-amino-5-benzoyloxy-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-4-methylpentanoic acid;hydrochloride
CID 66952117
(2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-pentanoyloxyhexanoic acid
CID 66951398

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-propan-2-yloxycarbonyloxypentanoic acid?
The IUPAC name of (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-propan-2-yloxycarbonyloxypentanoic acid (CID 66944887) is (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-propan-2-yloxycarbonyloxypentanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-propan-2-yloxycarbonyloxypentanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-propan-2-yloxycarbonyloxypentanoic acid is CCC(C)(C)OC(=O)Oc1ccc(C(C(C)COC(=O)OC(C)C)[C@H](N)C(=O)O)cc1OC(=O)OC(C)(C)CC.
What is the InChIKey of (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-propan-2-yloxycarbonyloxypentanoic acid?
The InChIKey is GZQYVQGIDWTVDL-IVXJCAOYSA-N. The full InChI is InChI=1S/C28H43NO11/c1-10-27(6,7)39-25(33)37-19-13-12-18(14-20(19)38-26(34)40-28(8,9)11-2)21(22(29)23(30)31)17(5)15-35-24(32)36-16(3)4/h12-14,16-17,21-22H,10-11,15,29H2,1-9H3,(H,30,31)/t17?,21?,22-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-propan-2-yloxycarbonyloxypentanoic acid?
(2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-propan-2-yloxycarbonyloxypentanoic acid has a molecular weight of 569.65 g/mol, XLogP of 5.79, 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-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-propan-2-yloxycarbonyloxypentanoic acid is sourced from PubChem (CID 66944887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).