(2S)-2-amino-3-(3,4-diacetyloxyphenyl)-5-(2-methylpentanoyloxy)hexanoic acid

C22H31NO8 — CID 66947988

IUPAC(2S)-2-amino-3-(3,4-diacetyloxyphenyl)-5-(2-methylpentanoyloxy)hexanoic acid
SMILESCCCC(C)C(=O)OC(C)CC(c1ccc(OC(C)=O)c(OC(C)=O)c1)[C@H](N)C(=O)O
InChIInChI=1S/C22H31NO8/c1-6-7-12(2)22(28)29-13(3)10-17(20(23)21(26)27)16-8-9-18(30-14(4)24)19(11-16)31-15(5)25/h8-9,11-13,17,20H,6-7,10,23H2,1-5H3,(H,26,27)/t12?,13?,17?,20-/m0/s1
InChIKeySJHGXPZUUBJDBY-SJIQTRCJSA-N
MW437.49 g/mol
LogP2.79
Rot. Bonds11

About (2S)-2-amino-3-(3,4-diacetyloxyphenyl)-5-(2-methylpentanoyloxy)hexanoic acid

(2S)-2-amino-3-(3,4-diacetyloxyphenyl)-5-(2-methylpentanoyloxy)hexanoic acid (PubChem CID 66947988) has the molecular formula C22H31NO8 and a molecular weight of 437.49 g/mol. Its IUPAC name is (2S)-2-amino-3-(3,4-diacetyloxyphenyl)-5-(2-methylpentanoyloxy)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(3,4-diacetyloxyphenyl)-5-(2-methylpentanoyloxy)hexanoic acid
PubChem CID66947988
Molecular FormulaC22H31NO8
Molecular Weight437.49 g/mol
Exact Mass437.20
IUPAC Name(2S)-2-amino-3-(3,4-diacetyloxyphenyl)-5-(2-methylpentanoyloxy)hexanoic acid
SMILESCCCC(C)C(=O)OC(C)CC(c1ccc(OC(C)=O)c(OC(C)=O)c1)[C@H](N)C(=O)O
InChIInChI=1S/C22H31NO8/c1-6-7-12(2)22(28)29-13(3)10-17(20(23)21(26)27)16-8-9-18(30-14(4)24)19(11-16)31-15(5)25/h8-9,11-13,17,20H,6-7,10,23H2,1-5H3,(H,26,27)/t12?,13?,17?,20-/m0/s1
InChIKeySJHGXPZUUBJDBY-SJIQTRCJSA-N
XLogP2.79
TPSA142.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 52.79
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-di(hexanoyloxy)phenyl]-5-(2-methylpentanoyloxy)hexanoic acid
CID 66947594
(2S)-2-amino-3-(3,4-diacetyloxyphenyl)-5-(2,3-dimethylbutanoyloxy)hexanoic acid
CID 66947365
(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-methylbutanoyloxy)phenyl]-5-butanoyloxyhexanoic acid
CID 66949880
(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-propanoyloxyhexanoic acid
CID 66945883
(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(2-methylpropanoyloxy)hexanoic acid
CID 66949641
(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-(3-methylbutanoyloxy)hexanoic acid
CID 66944628
(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(3-methylpentanoyloxy)hexanoic acid
CID 66949455
(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-5-ethoxycarbonyloxyhexanoic acid
CID 66950862
(2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)hexanoic acid
CID 66945448

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3,4-diacetyloxyphenyl)-5-(2-methylpentanoyloxy)hexanoic acid?
The IUPAC name of (2S)-2-amino-3-(3,4-diacetyloxyphenyl)-5-(2-methylpentanoyloxy)hexanoic acid (CID 66947988) is (2S)-2-amino-3-(3,4-diacetyloxyphenyl)-5-(2-methylpentanoyloxy)hexanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(3,4-diacetyloxyphenyl)-5-(2-methylpentanoyloxy)hexanoic acid?
The canonical SMILES for (2S)-2-amino-3-(3,4-diacetyloxyphenyl)-5-(2-methylpentanoyloxy)hexanoic acid is CCCC(C)C(=O)OC(C)CC(c1ccc(OC(C)=O)c(OC(C)=O)c1)[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(3,4-diacetyloxyphenyl)-5-(2-methylpentanoyloxy)hexanoic acid?
The InChIKey is SJHGXPZUUBJDBY-SJIQTRCJSA-N. The full InChI is InChI=1S/C22H31NO8/c1-6-7-12(2)22(28)29-13(3)10-17(20(23)21(26)27)16-8-9-18(30-14(4)24)19(11-16)31-15(5)25/h8-9,11-13,17,20H,6-7,10,23H2,1-5H3,(H,26,27)/t12?,13?,17?,20-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3,4-diacetyloxyphenyl)-5-(2-methylpentanoyloxy)hexanoic acid?
(2S)-2-amino-3-(3,4-diacetyloxyphenyl)-5-(2-methylpentanoyloxy)hexanoic acid has a molecular weight of 437.49 g/mol, XLogP of 2.79, 11 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-diacetyloxyphenyl)-5-(2-methylpentanoyloxy)hexanoic acid is sourced from PubChem (CID 66947988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).