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

C21H29NO8 — CID 66945757

IUPAC(2S)-2-amino-3-(3,4-diacetyloxyphenyl)-4-methyl-5-(2-methylbutanoyloxy)pentanoic acid
SMILESCCC(C)C(=O)OCC(C)C(c1ccc(OC(C)=O)c(OC(C)=O)c1)[C@H](N)C(=O)O
InChIInChI=1S/C21H29NO8/c1-6-11(2)21(27)28-10-12(3)18(19(22)20(25)26)15-7-8-16(29-13(4)23)17(9-15)30-14(5)24/h7-9,11-12,18-19H,6,10,22H2,1-5H3,(H,25,26)/t11?,12?,18?,19-/m0/s1
InChIKeyUZWTZVXZQQAGRY-MUILYHBCSA-N
MW423.46 g/mol
LogP2.26
Rot. Bonds10

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

(2S)-2-amino-3-(3,4-diacetyloxyphenyl)-4-methyl-5-(2-methylbutanoyloxy)pentanoic acid (PubChem CID 66945757) has the molecular formula C21H29NO8 and a molecular weight of 423.46 g/mol. Its IUPAC name is (2S)-2-amino-3-(3,4-diacetyloxyphenyl)-4-methyl-5-(2-methylbutanoyloxy)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(3,4-diacetyloxyphenyl)-4-methyl-5-(2-methylbutanoyloxy)pentanoic acid
PubChem CID66945757
Molecular FormulaC21H29NO8
Molecular Weight423.46 g/mol
Exact Mass423.19
IUPAC Name(2S)-2-amino-3-(3,4-diacetyloxyphenyl)-4-methyl-5-(2-methylbutanoyloxy)pentanoic acid
SMILESCCC(C)C(=O)OCC(C)C(c1ccc(OC(C)=O)c(OC(C)=O)c1)[C@H](N)C(=O)O
InChIInChI=1S/C21H29NO8/c1-6-11(2)21(27)28-10-12(3)18(19(22)20(25)26)15-7-8-16(29-13(4)23)17(9-15)30-14(5)24/h7-9,11-12,18-19H,6,10,22H2,1-5H3,(H,25,26)/t11?,12?,18?,19-/m0/s1
InChIKeyUZWTZVXZQQAGRY-MUILYHBCSA-N
XLogP2.26
TPSA142.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 52.26
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(methoxycarbonyloxy)phenyl]-4-methyl-5-(2-methylbutanoyloxy)pentanoic acid
CID 66946447
(2S)-2-amino-3-(3,4-diacetyloxyphenyl)-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid
CID 66944811
(2S)-5-acetyloxy-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-4-methylpentanoic acid
CID 66944960
(2S)-2-amino-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid
CID 66946919
(2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-4-methyl-5-(2-methylpentanoyloxy)pentanoic acid
CID 66943775
(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-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-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid
CID 66944512
(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-methoxycarbonyloxy-4-methylpentanoic acid
CID 66947468
(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-5-butanoyloxy-4-methylpentanoic acid
CID 66944162
(2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]-5-(3,3-dimethylbutanoyloxy)-4-methylpentanoic acid
CID 66943055

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3,4-diacetyloxyphenyl)-4-methyl-5-(2-methylbutanoyloxy)pentanoic acid?
The IUPAC name of (2S)-2-amino-3-(3,4-diacetyloxyphenyl)-4-methyl-5-(2-methylbutanoyloxy)pentanoic acid (CID 66945757) is (2S)-2-amino-3-(3,4-diacetyloxyphenyl)-4-methyl-5-(2-methylbutanoyloxy)pentanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(3,4-diacetyloxyphenyl)-4-methyl-5-(2-methylbutanoyloxy)pentanoic acid?
The canonical SMILES for (2S)-2-amino-3-(3,4-diacetyloxyphenyl)-4-methyl-5-(2-methylbutanoyloxy)pentanoic acid is CCC(C)C(=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-methylbutanoyloxy)pentanoic acid?
The InChIKey is UZWTZVXZQQAGRY-MUILYHBCSA-N. The full InChI is InChI=1S/C21H29NO8/c1-6-11(2)21(27)28-10-12(3)18(19(22)20(25)26)15-7-8-16(29-13(4)23)17(9-15)30-14(5)24/h7-9,11-12,18-19H,6,10,22H2,1-5H3,(H,25,26)/t11?,12?,18?,19-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3,4-diacetyloxyphenyl)-4-methyl-5-(2-methylbutanoyloxy)pentanoic acid?
(2S)-2-amino-3-(3,4-diacetyloxyphenyl)-4-methyl-5-(2-methylbutanoyloxy)pentanoic acid has a molecular weight of 423.46 g/mol, XLogP of 2.26, 10 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)-4-methyl-5-(2-methylbutanoyloxy)pentanoic acid is sourced from PubChem (CID 66945757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).