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

C26H39NO8 — CID 66950293

IUPAC(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-propanoyloxyhexanoic acid
SMILESCCC(=O)OC(C)C(C)C(c1ccc(OC(=O)CC(C)C)c(OC(=O)CC(C)C)c1)[C@H](N)C(=O)O
InChIInChI=1S/C26H39NO8/c1-8-21(28)33-17(7)16(6)24(25(27)26(31)32)18-9-10-19(34-22(29)11-14(2)3)20(13-18)35-23(30)12-15(4)5/h9-10,13-17,24-25H,8,11-12,27H2,1-7H3,(H,31,32)/t16?,17?,24?,25-/m0/s1
InChIKeyYPYWXHUNSCOUKL-ZWNNSKJJSA-N
MW493.60 g/mol
LogP4.06
Rot. Bonds13

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

(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-propanoyloxyhexanoic acid (PubChem CID 66950293) has the molecular formula C26H39NO8 and a molecular weight of 493.60 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-propanoyloxyhexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-propanoyloxyhexanoic acid
PubChem CID66950293
Molecular FormulaC26H39NO8
Molecular Weight493.60 g/mol
Exact Mass493.27
IUPAC Name(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-propanoyloxyhexanoic acid
SMILESCCC(=O)OC(C)C(C)C(c1ccc(OC(=O)CC(C)C)c(OC(=O)CC(C)C)c1)[C@H](N)C(=O)O
InChIInChI=1S/C26H39NO8/c1-8-21(28)33-17(7)16(6)24(25(27)26(31)32)18-9-10-19(34-22(29)11-14(2)3)20(13-18)35-23(30)12-15(4)5/h9-10,13-17,24-25H,8,11-12,27H2,1-7H3,(H,31,32)/t16?,17?,24?,25-/m0/s1
InChIKeyYPYWXHUNSCOUKL-ZWNNSKJJSA-N
XLogP4.06
TPSA142.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-(2-methylbutanoyloxy)hexanoic acid
CID 66951996
(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-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-4-methyl-5-propanoyloxyhexanoic acid
CID 66946143
(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-4-methyl-5-(3-methylbutanoyloxy)hexanoic acid
CID 66949481
(2S)-5-acetyloxy-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-4-methylhexanoic acid
CID 66945523
(2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-propanoyloxyhexanoic acid
CID 66950616
(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(pentoxycarbonyloxy)phenyl]-4-methyl-5-(3-methylbutanoyloxy)hexanoic acid
CID 66946869
(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid
CID 66952000
(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylhexanoic acid
CID 66951816
(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-methoxycarbonyloxy-4-methylhexanoic acid
CID 66950146
(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-hexanoyloxy-4-methylhexanoic acid
CID 66949364

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-propanoyloxyhexanoic acid?
The IUPAC name of (2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-propanoyloxyhexanoic acid (CID 66950293) is (2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-propanoyloxyhexanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-propanoyloxyhexanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-propanoyloxyhexanoic acid is CCC(=O)OC(C)C(C)C(c1ccc(OC(=O)CC(C)C)c(OC(=O)CC(C)C)c1)[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-propanoyloxyhexanoic acid?
The InChIKey is YPYWXHUNSCOUKL-ZWNNSKJJSA-N. The full InChI is InChI=1S/C26H39NO8/c1-8-21(28)33-17(7)16(6)24(25(27)26(31)32)18-9-10-19(34-22(29)11-14(2)3)20(13-18)35-23(30)12-15(4)5/h9-10,13-17,24-25H,8,11-12,27H2,1-7H3,(H,31,32)/t16?,17?,24?,25-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-propanoyloxyhexanoic acid?
(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-propanoyloxyhexanoic acid has a molecular weight of 493.60 g/mol, XLogP of 4.06, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-propanoyloxyhexanoic acid is sourced from PubChem (CID 66950293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).