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

C28H43NO8 — CID 66949641

IUPAC(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(2-methylpropanoyloxy)hexanoic acid
SMILESCCC(C)CC(=O)Oc1ccc(C(CC(C)OC(=O)C(C)C)[C@H](N)C(=O)O)cc1OC(=O)CC(C)CC
InChIInChI=1S/C28H43NO8/c1-8-17(5)12-24(30)36-22-11-10-20(15-23(22)37-25(31)13-18(6)9-2)21(26(29)27(32)33)14-19(7)35-28(34)16(3)4/h10-11,15-19,21,26H,8-9,12-14,29H2,1-7H3,(H,32,33)/t17?,18?,19?,21?,26-/m0/s1
InChIKeyAUMSQAFHODOBPD-RWKNNACPSA-N
MW521.65 g/mol
LogP4.84
Rot. Bonds15

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

(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(2-methylpropanoyloxy)hexanoic acid (PubChem CID 66949641) 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-methylpentanoyloxy)phenyl]-5-(2-methylpropanoyloxy)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(2-methylpropanoyloxy)hexanoic acid
PubChem CID66949641
Molecular FormulaC28H43NO8
Molecular Weight521.65 g/mol
Exact Mass521.30
IUPAC Name(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(2-methylpropanoyloxy)hexanoic acid
SMILESCCC(C)CC(=O)Oc1ccc(C(CC(C)OC(=O)C(C)C)[C@H](N)C(=O)O)cc1OC(=O)CC(C)CC
InChIInChI=1S/C28H43NO8/c1-8-17(5)12-24(30)36-22-11-10-20(15-23(22)37-25(31)13-18(6)9-2)21(26(29)27(32)33)14-19(7)35-28(34)16(3)4/h10-11,15-19,21,26H,8-9,12-14,29H2,1-7H3,(H,32,33)/t17?,18?,19?,21?,26-/m0/s1
InChIKeyAUMSQAFHODOBPD-RWKNNACPSA-N
XLogP4.84
TPSA142.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.65
LogP ≤ 54.84
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-methylpentanoyloxy)phenyl]-5-(3-methylpentanoyloxy)hexanoic acid
CID 66949455
(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(2-methylbutan-2-yloxycarbonyloxy)hexanoic acid
CID 66945270
(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-5-(3-methylpentanoyloxy)hexanoic acid
CID 66949391
(2S)-2-amino-5-(2,3-dimethylbutanoyloxy)-3-[3,4-di(propanoyloxy)phenyl]hexanoic acid
CID 66947956
(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-(3-methylbutanoyloxy)hexanoic acid
CID 66944628
(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-5-hexanoyloxyhexanoic acid
CID 66944352
(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-propanoyloxyhexanoic acid
CID 66945883
(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-5-pentoxycarbonyloxyhexanoic acid
CID 66944537
(2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-5-(3-methylbutanoyloxy)hexanoic acid
CID 66947551
(2S)-2-amino-3-(3,4-diacetyloxyphenyl)-5-(2-methylpentanoyloxy)hexanoic acid
CID 66947988
(2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-propanoyloxyhexanoic acid
CID 66944383
(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-5-ethoxycarbonyloxyhexanoic acid
CID 66950862

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(2-methylpropanoyloxy)hexanoic acid?
The IUPAC name of (2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(2-methylpropanoyloxy)hexanoic acid (CID 66949641) is (2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(2-methylpropanoyloxy)hexanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(2-methylpropanoyloxy)hexanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(2-methylpropanoyloxy)hexanoic acid is CCC(C)CC(=O)Oc1ccc(C(CC(C)OC(=O)C(C)C)[C@H](N)C(=O)O)cc1OC(=O)CC(C)CC.
What is the InChIKey of (2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(2-methylpropanoyloxy)hexanoic acid?
The InChIKey is AUMSQAFHODOBPD-RWKNNACPSA-N. The full InChI is InChI=1S/C28H43NO8/c1-8-17(5)12-24(30)36-22-11-10-20(15-23(22)37-25(31)13-18(6)9-2)21(26(29)27(32)33)14-19(7)35-28(34)16(3)4/h10-11,15-19,21,26H,8-9,12-14,29H2,1-7H3,(H,32,33)/t17?,18?,19?,21?,26-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(2-methylpropanoyloxy)hexanoic acid?
(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(2-methylpropanoyloxy)hexanoic acid has a molecular weight of 521.65 g/mol, XLogP of 4.84, 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-methylpentanoyloxy)phenyl]-5-(2-methylpropanoyloxy)hexanoic acid is sourced from PubChem (CID 66949641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).