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

C30H47NO8 — CID 66951816

IUPAC(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylhexanoic acid
SMILESCCC(C)CC(=O)Oc1ccc(C(C(C)C(C)OC(=O)C(C)(C)C)[C@H](N)C(=O)O)cc1OC(=O)CC(C)CC
InChIInChI=1S/C30H47NO8/c1-10-17(3)14-24(32)38-22-13-12-21(16-23(22)39-25(33)15-18(4)11-2)26(27(31)28(34)35)19(5)20(6)37-29(36)30(7,8)9/h12-13,16-20,26-27H,10-11,14-15,31H2,1-9H3,(H,34,35)/t17?,18?,19?,20?,26?,27-/m0/s1
InChIKeyDCVSQOVAAXCCFJ-HVRFBIGUSA-N
MW549.71 g/mol
LogP5.48
Rot. Bonds14

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

(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylhexanoic acid (PubChem CID 66951816) has the molecular formula C30H47NO8 and a molecular weight of 549.71 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylhexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylhexanoic acid
PubChem CID66951816
Molecular FormulaC30H47NO8
Molecular Weight549.71 g/mol
Exact Mass549.33
IUPAC Name(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylhexanoic acid
SMILESCCC(C)CC(=O)Oc1ccc(C(C(C)C(C)OC(=O)C(C)(C)C)[C@H](N)C(=O)O)cc1OC(=O)CC(C)CC
InChIInChI=1S/C30H47NO8/c1-10-17(3)14-24(32)38-22-13-12-21(16-23(22)39-25(33)15-18(4)11-2)26(27(31)28(34)35)19(5)20(6)37-29(36)30(7,8)9/h12-13,16-20,26-27H,10-11,14-15,31H2,1-9H3,(H,34,35)/t17?,18?,19?,20?,26?,27-/m0/s1
InChIKeyDCVSQOVAAXCCFJ-HVRFBIGUSA-N
XLogP5.48
TPSA142.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.71
LogP ≤ 55.48
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(2-methylbutoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylhexanoic acid
CID 66945311
(2S)-5-acetyloxy-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-4-methylhexanoic acid
CID 66945523
(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylpentanoic acid
CID 66945549
(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylhexanoic acid
CID 66946460
(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylhexanoic acid
CID 66952062
(2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylhexanoic acid
CID 66949782
(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-propanoyloxyhexanoic acid
CID 66950293
(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(3-methylpentanoyloxy)phenyl]-4-methyl-5-(3-methylpentanoyloxy)pentanoic acid
CID 66942648
(2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)hexanoic acid
CID 66948355
(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(2,2-dimethylpropanoyloxy)phenyl]-4-methyl-5-pentoxycarbonyloxyhexanoic acid
CID 66949687

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylhexanoic acid?
The IUPAC name of (2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylhexanoic acid (CID 66951816) is (2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylhexanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylhexanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylhexanoic acid is CCC(C)CC(=O)Oc1ccc(C(C(C)C(C)OC(=O)C(C)(C)C)[C@H](N)C(=O)O)cc1OC(=O)CC(C)CC.
What is the InChIKey of (2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylhexanoic acid?
The InChIKey is DCVSQOVAAXCCFJ-HVRFBIGUSA-N. The full InChI is InChI=1S/C30H47NO8/c1-10-17(3)14-24(32)38-22-13-12-21(16-23(22)39-25(33)15-18(4)11-2)26(27(31)28(34)35)19(5)20(6)37-29(36)30(7,8)9/h12-13,16-20,26-27H,10-11,14-15,31H2,1-9H3,(H,34,35)/t17?,18?,19?,20?,26?,27-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylhexanoic acid?
(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylhexanoic acid has a molecular weight of 549.71 g/mol, XLogP of 5.48, 14 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-methylpentanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylhexanoic acid is sourced from PubChem (CID 66951816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).