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

C29H45NO8 — CID 66948897

IUPAC(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-(2-methylpentanoyloxy)hexanoic acid
SMILESCCCC(C)C(=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/C29H45NO8/c1-9-10-18(6)29(35)36-20(8)19(7)26(27(30)28(33)34)21-11-12-22(37-24(31)13-16(2)3)23(15-21)38-25(32)14-17(4)5/h11-12,15-20,26-27H,9-10,13-14,30H2,1-8H3,(H,33,34)/t18?,19?,20?,26?,27-/m0/s1
InChIKeyRAFLVQDSEJFFNN-VUCADHLHSA-N
MW535.68 g/mol
LogP5.09
Rot. Bonds15

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

(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-(2-methylpentanoyloxy)hexanoic acid (PubChem CID 66948897) has the molecular formula C29H45NO8 and a molecular weight of 535.68 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-(2-methylpentanoyloxy)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-(2-methylpentanoyloxy)hexanoic acid
PubChem CID66948897
Molecular FormulaC29H45NO8
Molecular Weight535.68 g/mol
Exact Mass535.31
IUPAC Name(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-(2-methylpentanoyloxy)hexanoic acid
SMILESCCCC(C)C(=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/C29H45NO8/c1-9-10-18(6)29(35)36-20(8)19(7)26(27(30)28(33)34)21-11-12-22(37-24(31)13-16(2)3)23(15-21)38-25(32)14-17(4)5/h11-12,15-20,26-27H,9-10,13-14,30H2,1-8H3,(H,33,34)/t18?,19?,20?,26?,27-/m0/s1
InChIKeyRAFLVQDSEJFFNN-VUCADHLHSA-N
XLogP5.09
TPSA142.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.68
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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-methylbutoxycarbonyloxy)phenyl]-4-methyl-5-(2-methylpentanoyloxy)hexanoic acid
CID 66951602
(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-propanoyloxyhexanoic acid
CID 66950293
(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-4-methyl-5-(3-methylbutanoyloxy)hexanoic acid
CID 66949481
(2S)-2-amino-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-5-(3,3-dimethylbutanoyloxy)-4-methylhexanoic acid
CID 66951767
(2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(2-methylbutanoyloxy)hexanoic acid
CID 66951057
(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-4-methylhexanoic acid
CID 66950879
(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)-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-methylpentanoyloxy)phenyl]-4-methyl-5-pentoxycarbonyloxyhexanoic acid
CID 66950966

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-(2-methylpentanoyloxy)hexanoic acid?
The IUPAC name of (2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-(2-methylpentanoyloxy)hexanoic acid (CID 66948897) is (2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-(2-methylpentanoyloxy)hexanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-(2-methylpentanoyloxy)hexanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-(2-methylpentanoyloxy)hexanoic acid is CCCC(C)C(=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-(2-methylpentanoyloxy)hexanoic acid?
The InChIKey is RAFLVQDSEJFFNN-VUCADHLHSA-N. The full InChI is InChI=1S/C29H45NO8/c1-9-10-18(6)29(35)36-20(8)19(7)26(27(30)28(33)34)21-11-12-22(37-24(31)13-16(2)3)23(15-21)38-25(32)14-17(4)5/h11-12,15-20,26-27H,9-10,13-14,30H2,1-8H3,(H,33,34)/t18?,19?,20?,26?,27-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-(2-methylpentanoyloxy)hexanoic acid?
(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-(2-methylpentanoyloxy)hexanoic acid has a molecular weight of 535.68 g/mol, XLogP of 5.09, 15 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-(2-methylpentanoyloxy)hexanoic acid is sourced from PubChem (CID 66948897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).