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

C28H43NO8 — CID 66951996

IUPAC(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-(2-methylbutanoyloxy)hexanoic acid
SMILESCCC(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/C28H43NO8/c1-9-17(6)28(34)35-19(8)18(7)25(26(29)27(32)33)20-10-11-21(36-23(30)12-15(2)3)22(14-20)37-24(31)13-16(4)5/h10-11,14-19,25-26H,9,12-13,29H2,1-8H3,(H,32,33)/t17?,18?,19?,25?,26-/m0/s1
InChIKeyDWVYWARGEYWBKC-ZMCQLTRBSA-N
MW521.65 g/mol
LogP4.70
Rot. Bonds14

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

(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-(2-methylbutanoyloxy)hexanoic acid (PubChem CID 66951996) has the molecular formula C28H43NO8 and a molecular weight of 521.65 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-(2-methylbutanoyloxy)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-(2-methylbutanoyloxy)hexanoic acid
PubChem CID66951996
Molecular FormulaC28H43NO8
Molecular Weight521.65 g/mol
Exact Mass521.30
IUPAC Name(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-(2-methylbutanoyloxy)hexanoic acid
SMILESCCC(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/C28H43NO8/c1-9-17(6)28(34)35-19(8)18(7)25(26(29)27(32)33)20-10-11-21(36-23(30)12-15(2)3)22(14-20)37-24(31)13-16(4)5/h10-11,14-19,25-26H,9,12-13,29H2,1-8H3,(H,32,33)/t17?,18?,19?,25?,26-/m0/s1
InChIKeyDWVYWARGEYWBKC-ZMCQLTRBSA-N
XLogP4.70
TPSA142.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.65
LogP ≤ 54.70
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-methylpentanoyloxy)hexanoic acid
CID 66948897
(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(pentan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(2-methylbutanoyloxy)hexanoic acid
CID 66951057
(2S)-5-acetyloxy-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-4-methylhexanoic acid
CID 66945523
(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(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-bis(2-methylpropoxycarbonyloxy)phenyl]-5-(2,3-dimethylbutanoyloxy)-4-methylhexanoic acid
CID 66949923
(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-methoxycarbonyloxy-4-methylhexanoic acid
CID 66950146
(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-4-methyl-5-propanoyloxyhexanoic acid
CID 66946143

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-(2-methylbutanoyloxy)hexanoic acid?
The IUPAC name of (2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-(2-methylbutanoyloxy)hexanoic acid (CID 66951996) is (2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-(2-methylbutanoyloxy)hexanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-(2-methylbutanoyloxy)hexanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-(2-methylbutanoyloxy)hexanoic acid is CCC(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-methylbutanoyloxy)hexanoic acid?
The InChIKey is DWVYWARGEYWBKC-ZMCQLTRBSA-N. The full InChI is InChI=1S/C28H43NO8/c1-9-17(6)28(34)35-19(8)18(7)25(26(29)27(32)33)20-10-11-21(36-23(30)12-15(2)3)22(14-20)37-24(31)13-16(4)5/h10-11,14-19,25-26H,9,12-13,29H2,1-8H3,(H,32,33)/t17?,18?,19?,25?,26-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-(2-methylbutanoyloxy)hexanoic acid?
(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-(2-methylbutanoyloxy)hexanoic acid has a molecular weight of 521.65 g/mol, XLogP of 4.70, 14 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-methylbutanoyloxy)hexanoic acid is sourced from PubChem (CID 66951996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).