(2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-propanoyloxyhexanoic acid

C28H43NO10 — CID 66950616

IUPAC(2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-propanoyloxyhexanoic acid
SMILESCCCC(C)OC(=O)Oc1ccc(C(C(C)C(C)OC(=O)CC)[C@H](N)C(=O)O)cc1OC(=O)OC(C)CCC
InChIInChI=1S/C28H43NO10/c1-8-11-16(4)35-27(33)38-21-14-13-20(15-22(21)39-28(34)36-17(5)12-9-2)24(25(29)26(31)32)18(6)19(7)37-23(30)10-3/h13-19,24-25H,8-12,29H2,1-7H3,(H,31,32)/t16?,17?,18?,19?,24?,25-/m0/s1
InChIKeyYGGXXLYJTVQTOE-DTOHJYFZSA-N
MW553.65 g/mol
LogP5.57
Rot. Bonds15

About (2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-propanoyloxyhexanoic acid

(2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-propanoyloxyhexanoic acid (PubChem CID 66950616) has the molecular formula C28H43NO10 and a molecular weight of 553.65 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-propanoyloxyhexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-propanoyloxyhexanoic acid
PubChem CID66950616
Molecular FormulaC28H43NO10
Molecular Weight553.65 g/mol
Exact Mass553.29
IUPAC Name(2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-propanoyloxyhexanoic acid
SMILESCCCC(C)OC(=O)Oc1ccc(C(C(C)C(C)OC(=O)CC)[C@H](N)C(=O)O)cc1OC(=O)OC(C)CCC
InChIInChI=1S/C28H43NO10/c1-8-11-16(4)35-27(33)38-21-14-13-20(15-22(21)39-28(34)36-17(5)12-9-2)24(25(29)26(31)32)18(6)19(7)37-23(30)10-3/h13-19,24-25H,8-12,29H2,1-7H3,(H,31,32)/t16?,17?,18?,19?,24?,25-/m0/s1
InChIKeyYGGXXLYJTVQTOE-DTOHJYFZSA-N
XLogP5.57
TPSA160.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.65
LogP ≤ 55.57
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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Launch Full Analysis

Related Compounds

(2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(2-methylbutanoyloxy)hexanoic acid
CID 66951057
(2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-phenoxycarbonyloxyhexanoic acid
CID 66950919
(2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-butanoyloxy-4-methylhexanoic acid
CID 66949162
(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-propanoyloxyhexanoic acid
CID 66950293
(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-4-methyl-5-propanoyloxyhexanoic acid
CID 66946143
(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(3-methylbutanoyloxy)phenyl]-4-methyl-5-(2-methylpentanoyloxy)hexanoic acid
CID 66948897
(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-methoxycarbonyloxy-4-methylhexanoic acid
CID 66950146
(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-4-methyl-5-(2-methylpentanoyloxy)hexanoic acid
CID 66951602
(2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid
CID 66951778
(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-4-methylhexanoic acid
CID 66950879
(2S)-2-amino-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-5-(3,3-dimethylbutanoyloxy)-4-methylhexanoic acid
CID 66951767

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-propanoyloxyhexanoic acid?
The IUPAC name of (2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-propanoyloxyhexanoic acid (CID 66950616) is (2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-propanoyloxyhexanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-propanoyloxyhexanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-propanoyloxyhexanoic acid is CCCC(C)OC(=O)Oc1ccc(C(C(C)C(C)OC(=O)CC)[C@H](N)C(=O)O)cc1OC(=O)OC(C)CCC.
What is the InChIKey of (2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-propanoyloxyhexanoic acid?
The InChIKey is YGGXXLYJTVQTOE-DTOHJYFZSA-N. The full InChI is InChI=1S/C28H43NO10/c1-8-11-16(4)35-27(33)38-21-14-13-20(15-22(21)39-28(34)36-17(5)12-9-2)24(25(29)26(31)32)18(6)19(7)37-23(30)10-3/h13-19,24-25H,8-12,29H2,1-7H3,(H,31,32)/t16?,17?,18?,19?,24?,25-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-propanoyloxyhexanoic acid?
(2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-propanoyloxyhexanoic acid has a molecular weight of 553.65 g/mol, XLogP of 5.57, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-propanoyloxyhexanoic acid is sourced from PubChem (CID 66950616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).