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

C30H47NO8 — CID 66943119

IUPAC(2S)-2-amino-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)pentanoic acid
SMILESCC(C)CCC(=O)OCC(C)C(c1ccc(OC(=O)C(C)C(C)C)c(OC(=O)C(C)C(C)C)c1)[C@H](N)C(=O)O
InChIInChI=1S/C30H47NO8/c1-16(2)10-13-25(32)37-15-19(7)26(27(31)28(33)34)22-11-12-23(38-29(35)20(8)17(3)4)24(14-22)39-30(36)21(9)18(5)6/h11-12,14,16-21,26-27H,10,13,15,31H2,1-9H3,(H,33,34)/t19?,20?,21?,26?,27-/m0/s1
InChIKeyPVGWRXJFYNGGSA-UTRYOTDBSA-N
MW549.71 g/mol
LogP5.19
Rot. Bonds15

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

(2S)-2-amino-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)pentanoic acid (PubChem CID 66943119) 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(2,3-dimethylbutanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)pentanoic acid
PubChem CID66943119
Molecular FormulaC30H47NO8
Molecular Weight549.71 g/mol
Exact Mass549.33
IUPAC Name(2S)-2-amino-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)pentanoic acid
SMILESCC(C)CCC(=O)OCC(C)C(c1ccc(OC(=O)C(C)C(C)C)c(OC(=O)C(C)C(C)C)c1)[C@H](N)C(=O)O
InChIInChI=1S/C30H47NO8/c1-16(2)10-13-25(32)37-15-19(7)26(27(31)28(33)34)22-11-12-23(38-29(35)20(8)17(3)4)24(14-22)39-30(36)21(9)18(5)6/h11-12,14,16-21,26-27H,10,13,15,31H2,1-9H3,(H,33,34)/t19?,20?,21?,26?,27-/m0/s1
InChIKeyPVGWRXJFYNGGSA-UTRYOTDBSA-N
XLogP5.19
TPSA142.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.71
LogP ≤ 55.19
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]-5-butanoyloxy-4-methylpentanoic acid
CID 66942475
(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid
CID 66944627
(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-4-methylpentanoic acid
CID 66949146
(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoic acid
CID 66946759
(2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)pentanoic acid
CID 66943257
(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-5-butanoyloxy-4-methylpentanoic acid
CID 66944162
(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid
CID 66947152
(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-4-methyl-5-pentanoyloxypentanoic acid
CID 66945450
(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-4-methyl-5-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid
CID 66943376
(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-di(propanoyloxy)phenyl]-4-methyl-5-(3-methylpentanoyloxy)pentanoic acid
CID 66946343
(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-4-methyl-5-(3-methylpentanoyloxy)pentanoic acid
CID 66942648

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)pentanoic acid?
The IUPAC name of (2S)-2-amino-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)pentanoic acid (CID 66943119) is (2S)-2-amino-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)pentanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)pentanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)pentanoic acid is CC(C)CCC(=O)OCC(C)C(c1ccc(OC(=O)C(C)C(C)C)c(OC(=O)C(C)C(C)C)c1)[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)pentanoic acid?
The InChIKey is PVGWRXJFYNGGSA-UTRYOTDBSA-N. The full InChI is InChI=1S/C30H47NO8/c1-16(2)10-13-25(32)37-15-19(7)26(27(31)28(33)34)22-11-12-23(38-29(35)20(8)17(3)4)24(14-22)39-30(36)21(9)18(5)6/h11-12,14,16-21,26-27H,10,13,15,31H2,1-9H3,(H,33,34)/t19?,20?,21?,26?,27-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)pentanoic acid?
(2S)-2-amino-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)pentanoic acid has a molecular weight of 549.71 g/mol, XLogP of 5.19, 15 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(2,3-dimethylbutanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)pentanoic acid is sourced from PubChem (CID 66943119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).