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

C31H49NO8 — CID 66952000

IUPAC(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid
SMILESCC(C)CCC(=O)Oc1ccc(C(C(C)C(C)OC(=O)CCC(C)C)[C@H](N)C(=O)O)cc1OC(=O)CCC(C)C
InChIInChI=1S/C31H49NO8/c1-18(2)9-14-26(33)38-22(8)21(7)29(30(32)31(36)37)23-12-13-24(39-27(34)15-10-19(3)4)25(17-23)40-28(35)16-11-20(5)6/h12-13,17-22,29-30H,9-11,14-16,32H2,1-8H3,(H,36,37)/t21?,22?,29?,30-/m0/s1
InChIKeyUPWHBFSRFNCPDB-ICFOPVHVSA-N
MW563.73 g/mol
LogP5.87
Rot. Bonds17

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

(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid (PubChem CID 66952000) has the molecular formula C31H49NO8 and a molecular weight of 563.73 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid
PubChem CID66952000
Molecular FormulaC31H49NO8
Molecular Weight563.73 g/mol
Exact Mass563.35
IUPAC Name(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid
SMILESCC(C)CCC(=O)Oc1ccc(C(C(C)C(C)OC(=O)CCC(C)C)[C@H](N)C(=O)O)cc1OC(=O)CCC(C)C
InChIInChI=1S/C31H49NO8/c1-18(2)9-14-26(33)38-22(8)21(7)29(30(32)31(36)37)23-12-13-24(39-27(34)15-10-19(3)4)25(17-23)40-28(35)16-11-20(5)6/h12-13,17-22,29-30H,9-11,14-16,32H2,1-8H3,(H,36,37)/t21?,22?,29?,30-/m0/s1
InChIKeyUPWHBFSRFNCPDB-ICFOPVHVSA-N
XLogP5.87
TPSA142.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.73
LogP ≤ 55.87
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(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(3,3-dimethylbutanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid
CID 66948977
(2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid
CID 66951778
(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylhexanoic acid
CID 66949991
(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-hexanoyloxy-4-methylhexanoic acid
CID 66949364
(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-propanoyloxyhexanoic acid
CID 66950293
(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-methoxycarbonyloxy-4-methylhexanoic acid
CID 66950146
(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-(2-methylpentanoyloxy)hexanoic acid
CID 66948897
(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-(2-methylbutanoyloxy)hexanoic acid
CID 66951996
(2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-butanoyloxy-4-methylhexanoic acid
CID 66949162

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid?
The IUPAC name of (2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid (CID 66952000) is (2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid is CC(C)CCC(=O)Oc1ccc(C(C(C)C(C)OC(=O)CCC(C)C)[C@H](N)C(=O)O)cc1OC(=O)CCC(C)C.
What is the InChIKey of (2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid?
The InChIKey is UPWHBFSRFNCPDB-ICFOPVHVSA-N. The full InChI is InChI=1S/C31H49NO8/c1-18(2)9-14-26(33)38-22(8)21(7)29(30(32)31(36)37)23-12-13-24(39-27(34)15-10-19(3)4)25(17-23)40-28(35)16-11-20(5)6/h12-13,17-22,29-30H,9-11,14-16,32H2,1-8H3,(H,36,37)/t21?,22?,29?,30-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid?
(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid has a molecular weight of 563.73 g/mol, XLogP of 5.87, 17 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(4-methylpentanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid is sourced from PubChem (CID 66952000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).