(2S)-2-amino-3-(3,4-diacetyloxyphenyl)-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid

C22H31NO9 — CID 66944811

IUPAC(2S)-2-amino-3-(3,4-diacetyloxyphenyl)-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid
SMILESCCC(C)COC(=O)OCC(C)C(c1ccc(OC(C)=O)c(OC(C)=O)c1)[C@H](N)C(=O)O
InChIInChI=1S/C22H31NO9/c1-6-12(2)10-29-22(28)30-11-13(3)19(20(23)21(26)27)16-7-8-17(31-14(4)24)18(9-16)32-15(5)25/h7-9,12-13,19-20H,6,10-11,23H2,1-5H3,(H,26,27)/t12?,13?,19?,20-/m0/s1
InChIKeyFOFHVWIDBCUUGX-KUHXVTOQSA-N
MW453.49 g/mol
LogP2.87
Rot. Bonds11

About (2S)-2-amino-3-(3,4-diacetyloxyphenyl)-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid

(2S)-2-amino-3-(3,4-diacetyloxyphenyl)-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid (PubChem CID 66944811) has the molecular formula C22H31NO9 and a molecular weight of 453.49 g/mol. Its IUPAC name is (2S)-2-amino-3-(3,4-diacetyloxyphenyl)-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(3,4-diacetyloxyphenyl)-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid
PubChem CID66944811
Molecular FormulaC22H31NO9
Molecular Weight453.49 g/mol
Exact Mass453.20
IUPAC Name(2S)-2-amino-3-(3,4-diacetyloxyphenyl)-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid
SMILESCCC(C)COC(=O)OCC(C)C(c1ccc(OC(C)=O)c(OC(C)=O)c1)[C@H](N)C(=O)O
InChIInChI=1S/C22H31NO9/c1-6-12(2)10-29-22(28)30-11-13(3)19(20(23)21(26)27)16-7-8-17(31-14(4)24)18(9-16)32-15(5)25/h7-9,12-13,19-20H,6,10-11,23H2,1-5H3,(H,26,27)/t12?,13?,19?,20-/m0/s1
InChIKeyFOFHVWIDBCUUGX-KUHXVTOQSA-N
XLogP2.87
TPSA151.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2S)-5-acetyloxy-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-4-methylpentanoic acid
CID 66944960
(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid
CID 66944512
(2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid
CID 66943093
(2S)-2-amino-3-(3,4-diacetyloxyphenyl)-4-methyl-5-(2-methylbutanoyloxy)pentanoic acid
CID 66945757
(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid
CID 66944627
(2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid
CID 66947265
(2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-4-methyl-5-phenoxycarbonyloxypentanoic acid
CID 66948332
(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-4-methyl-5-(3-methylpentanoyloxy)pentanoic acid
CID 66942648
(2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]-5-butoxycarbonyloxy-4-methylpentanoic acid
CID 66947029
(2S)-2-amino-3-[3,4-di(propanoyloxy)phenyl]-4-methyl-5-(3-methylpentanoyloxy)pentanoic acid
CID 66946343
(2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-butan-2-yloxycarbonyloxy-4-methylpentanoic acid
CID 66947711
(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-4-methyl-5-propoxycarbonyloxypentanoic acid
CID 66948141

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3,4-diacetyloxyphenyl)-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid?
The IUPAC name of (2S)-2-amino-3-(3,4-diacetyloxyphenyl)-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid (CID 66944811) is (2S)-2-amino-3-(3,4-diacetyloxyphenyl)-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(3,4-diacetyloxyphenyl)-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid?
The canonical SMILES for (2S)-2-amino-3-(3,4-diacetyloxyphenyl)-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid is CCC(C)COC(=O)OCC(C)C(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)-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid?
The InChIKey is FOFHVWIDBCUUGX-KUHXVTOQSA-N. The full InChI is InChI=1S/C22H31NO9/c1-6-12(2)10-29-22(28)30-11-13(3)19(20(23)21(26)27)16-7-8-17(31-14(4)24)18(9-16)32-15(5)25/h7-9,12-13,19-20H,6,10-11,23H2,1-5H3,(H,26,27)/t12?,13?,19?,20-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3,4-diacetyloxyphenyl)-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid?
(2S)-2-amino-3-(3,4-diacetyloxyphenyl)-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid has a molecular weight of 453.49 g/mol, XLogP of 2.87, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3,4-diacetyloxyphenyl)-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid is sourced from PubChem (CID 66944811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).