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

C27H41NO8 — CID 66950533

IUPAC(2S)-2-amino-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)hexanoic acid
SMILESCCC(C)C(=O)Oc1ccc(C(CC(C)OC(=O)C(C)(C)C)[C@H](N)C(=O)O)cc1OC(=O)C(C)CC
InChIInChI=1S/C27H41NO8/c1-9-15(3)24(31)35-20-12-11-18(14-21(20)36-25(32)16(4)10-2)19(22(28)23(29)30)13-17(5)34-26(33)27(6,7)8/h11-12,14-17,19,22H,9-10,13,28H2,1-8H3,(H,29,30)/t15?,16?,17?,19?,22-/m0/s1
InChIKeyVVQVBQOBHUUFSV-APGULLGXSA-N
MW507.62 g/mol
LogP4.45
Rot. Bonds12

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

(2S)-2-amino-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)hexanoic acid (PubChem CID 66950533) has the molecular formula C27H41NO8 and a molecular weight of 507.62 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)hexanoic acid
PubChem CID66950533
Molecular FormulaC27H41NO8
Molecular Weight507.62 g/mol
Exact Mass507.28
IUPAC Name(2S)-2-amino-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)hexanoic acid
SMILESCCC(C)C(=O)Oc1ccc(C(CC(C)OC(=O)C(C)(C)C)[C@H](N)C(=O)O)cc1OC(=O)C(C)CC
InChIInChI=1S/C27H41NO8/c1-9-15(3)24(31)35-20-12-11-18(14-21(20)36-25(32)16(4)10-2)19(22(28)23(29)30)13-17(5)34-26(33)27(6,7)8/h11-12,14-17,19,22H,9-10,13,28H2,1-8H3,(H,29,30)/t15?,16?,17?,19?,22-/m0/s1
InChIKeyVVQVBQOBHUUFSV-APGULLGXSA-N
XLogP4.45
TPSA142.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.62
LogP ≤ 54.45
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(2,3-dimethylbutanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)hexanoic acid
CID 66947456
(2S)-2-amino-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-5-butanoyloxyhexanoic acid
CID 66949880
(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-5-(2,2-dimethylbutanoyloxy)hexanoic acid
CID 66946733
(2S)-2-amino-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-5-pentan-2-yloxycarbonyloxyhexanoic acid
CID 66944511
(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-(2-methylbutanoyloxy)hexanoic acid
CID 66944351
(2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-5-propan-2-yloxycarbonyloxyhexanoic acid
CID 66947673
(2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]hexanoic acid
CID 66947926
(2S)-2-amino-3-(3,4-diacetyloxyphenyl)-5-(2-methylpentanoyloxy)hexanoic acid
CID 66947988
(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-5-butan-2-yloxycarbonyloxyhexanoic acid
CID 66943492
(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-5-ethoxycarbonyloxyhexanoic acid
CID 66950862
(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(3-methylpentanoyloxy)hexanoic acid
CID 66949455
(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]hexanoic acid
CID 66945598

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)hexanoic acid?
The IUPAC name of (2S)-2-amino-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)hexanoic acid (CID 66950533) is (2S)-2-amino-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)hexanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)hexanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)hexanoic acid is CCC(C)C(=O)Oc1ccc(C(CC(C)OC(=O)C(C)(C)C)[C@H](N)C(=O)O)cc1OC(=O)C(C)CC.
What is the InChIKey of (2S)-2-amino-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)hexanoic acid?
The InChIKey is VVQVBQOBHUUFSV-APGULLGXSA-N. The full InChI is InChI=1S/C27H41NO8/c1-9-15(3)24(31)35-20-12-11-18(14-21(20)36-25(32)16(4)10-2)19(22(28)23(29)30)13-17(5)34-26(33)27(6,7)8/h11-12,14-17,19,22H,9-10,13,28H2,1-8H3,(H,29,30)/t15?,16?,17?,19?,22-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)hexanoic acid?
(2S)-2-amino-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)hexanoic acid has a molecular weight of 507.62 g/mol, XLogP of 4.45, 12 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(2-methylbutanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)hexanoic acid is sourced from PubChem (CID 66950533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).