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

C31H49NO8 — CID 66948977

IUPAC(2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid
SMILESCC(C)CCC(=O)OC(C)C(C)C(c1ccc(OC(=O)CC(C)(C)C)c(OC(=O)CC(C)(C)C)c1)[C@H](N)C(=O)O
InChIInChI=1S/C31H49NO8/c1-18(2)11-14-24(33)38-20(4)19(3)27(28(32)29(36)37)21-12-13-22(39-25(34)16-30(5,6)7)23(15-21)40-26(35)17-31(8,9)10/h12-13,15,18-20,27-28H,11,14,16-17,32H2,1-10H3,(H,36,37)/t19?,20?,27?,28-/m0/s1
InChIKeyFSXDZUIONOEEGB-BKEMKCNFSA-N
MW563.73 g/mol
LogP5.87
Rot. Bonds13

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

(2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid (PubChem CID 66948977) 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(3,3-dimethylbutanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid
PubChem CID66948977
Molecular FormulaC31H49NO8
Molecular Weight563.73 g/mol
Exact Mass563.35
IUPAC Name(2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid
SMILESCC(C)CCC(=O)OC(C)C(C)C(c1ccc(OC(=O)CC(C)(C)C)c(OC(=O)CC(C)(C)C)c1)[C@H](N)C(=O)O
InChIInChI=1S/C31H49NO8/c1-18(2)11-14-24(33)38-20(4)19(3)27(28(32)29(36)37)21-12-13-22(39-25(34)16-30(5,6)7)23(15-21)40-26(35)17-31(8,9)10/h12-13,15,18-20,27-28H,11,14,16-17,32H2,1-10H3,(H,36,37)/t19?,20?,27?,28-/m0/s1
InChIKeyFSXDZUIONOEEGB-BKEMKCNFSA-N
XLogP5.87
TPSA142.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
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-(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-(2,2-dimethylpropoxycarbonyloxy)-4-methylhexanoic acid
CID 66949991
(2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]-4-methyl-5-propan-2-yloxycarbonyloxyhexanoic acid
CID 66950779
(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(2-methylpentanoyloxy)phenyl]-5-(3,3-dimethylbutanoyloxy)-4-methylhexanoic acid
CID 66951767
(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]-5-(cyclohexanecarbonyloxy)-4-methylhexanoic acid
CID 66950886
(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-5-(3,3-dimethylbutanoyloxy)-4-methylhexanoic acid
CID 66951048
(2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-5-butanoyloxy-4-methylhexanoic acid
CID 66949368
(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-bis(3,3-dimethylbutanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid?
The IUPAC name of (2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid (CID 66948977) is (2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid is CC(C)CCC(=O)OC(C)C(C)C(c1ccc(OC(=O)CC(C)(C)C)c(OC(=O)CC(C)(C)C)c1)[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid?
The InChIKey is FSXDZUIONOEEGB-BKEMKCNFSA-N. The full InChI is InChI=1S/C31H49NO8/c1-18(2)11-14-24(33)38-20(4)19(3)27(28(32)29(36)37)21-12-13-22(39-25(34)16-30(5,6)7)23(15-21)40-26(35)17-31(8,9)10/h12-13,15,18-20,27-28H,11,14,16-17,32H2,1-10H3,(H,36,37)/t19?,20?,27?,28-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid?
(2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid has a molecular weight of 563.73 g/mol, XLogP of 5.87, 13 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(3,3-dimethylbutanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid is sourced from PubChem (CID 66948977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).