(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-methoxycarbonyloxy-4-methylhexanoic acid

C23H33NO9 — CID 66950146

IUPAC(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-methoxycarbonyloxy-4-methylhexanoic acid
SMILESCCCC(=O)Oc1ccc(C(C(C)C(C)OC(=O)OC)[C@H](N)C(=O)O)cc1OC(=O)CCC
InChIInChI=1S/C23H33NO9/c1-6-8-18(25)32-16-11-10-15(12-17(16)33-19(26)9-7-2)20(21(24)22(27)28)13(3)14(4)31-23(29)30-5/h10-14,20-21H,6-9,24H2,1-5H3,(H,27,28)/t13?,14?,20?,21-/m0/s1
InChIKeyIAUTYLOFWXCOMA-CSGBRQADSA-N
MW467.52 g/mol
LogP3.40
Rot. Bonds12

About (2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-methoxycarbonyloxy-4-methylhexanoic acid

(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-methoxycarbonyloxy-4-methylhexanoic acid (PubChem CID 66950146) has the molecular formula C23H33NO9 and a molecular weight of 467.52 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-methoxycarbonyloxy-4-methylhexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-methoxycarbonyloxy-4-methylhexanoic acid
PubChem CID66950146
Molecular FormulaC23H33NO9
Molecular Weight467.52 g/mol
Exact Mass467.22
IUPAC Name(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-methoxycarbonyloxy-4-methylhexanoic acid
SMILESCCCC(=O)Oc1ccc(C(C(C)C(C)OC(=O)OC)[C@H](N)C(=O)O)cc1OC(=O)CCC
InChIInChI=1S/C23H33NO9/c1-6-8-18(25)32-16-11-10-15(12-17(16)33-19(26)9-7-2)20(21(24)22(27)28)13(3)14(4)31-23(29)30-5/h10-14,20-21H,6-9,24H2,1-5H3,(H,27,28)/t13?,14?,20?,21-/m0/s1
InChIKeyIAUTYLOFWXCOMA-CSGBRQADSA-N
XLogP3.40
TPSA151.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 53.40
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)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-hexanoyloxy-4-methylhexanoic acid
CID 66949364
(2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-butanoyloxy-4-methylhexanoic acid
CID 66949162
(2S)-2-amino-5-benzoyloxy-3-[3,4-di(butanoyloxy)phenyl]-4-methylhexanoic acid
CID 66950184
(2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-5-butanoyloxy-4-methylhexanoic acid
CID 66949368
(2S)-2-amino-5-butoxycarbonyloxy-3-[3,4-di(hexanoyloxy)phenyl]-4-methylhexanoic acid
CID 66950957
(2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)hexanoic acid
CID 66946678
(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-methoxycarbonyloxy-4-methylpentanoic acid
CID 66947468
(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid
CID 66952000
(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-4-methyl-5-(3-methylbutanoyloxy)hexanoic acid
CID 66949481
(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-5-hexanoyloxy-4-methylhexanoic acid
CID 66946246
(2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid
CID 66947004
(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-propanoyloxyhexanoic acid
CID 66950293

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-methoxycarbonyloxy-4-methylhexanoic acid?
The IUPAC name of (2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-methoxycarbonyloxy-4-methylhexanoic acid (CID 66950146) is (2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-methoxycarbonyloxy-4-methylhexanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-methoxycarbonyloxy-4-methylhexanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-methoxycarbonyloxy-4-methylhexanoic acid is CCCC(=O)Oc1ccc(C(C(C)C(C)OC(=O)OC)[C@H](N)C(=O)O)cc1OC(=O)CCC.
What is the InChIKey of (2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-methoxycarbonyloxy-4-methylhexanoic acid?
The InChIKey is IAUTYLOFWXCOMA-CSGBRQADSA-N. The full InChI is InChI=1S/C23H33NO9/c1-6-8-18(25)32-16-11-10-15(12-17(16)33-19(26)9-7-2)20(21(24)22(27)28)13(3)14(4)31-23(29)30-5/h10-14,20-21H,6-9,24H2,1-5H3,(H,27,28)/t13?,14?,20?,21-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-methoxycarbonyloxy-4-methylhexanoic acid?
(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-methoxycarbonyloxy-4-methylhexanoic acid has a molecular weight of 467.52 g/mol, XLogP of 3.40, 12 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-di(butanoyloxy)phenyl]-5-methoxycarbonyloxy-4-methylhexanoic acid is sourced from PubChem (CID 66950146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).