(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-4-methylpentanoic acid

C31H41NO8 — CID 66949146

IUPAC(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-4-methylpentanoic acid
SMILESCC(C)C(C)C(=O)Oc1ccc(C(C(C)COC(=O)c2ccccc2)[C@H](N)C(=O)O)cc1OC(=O)C(C)C(C)C
InChIInChI=1S/C31H41NO8/c1-17(2)20(6)29(35)39-24-14-13-23(15-25(24)40-30(36)21(7)18(3)4)26(27(32)28(33)34)19(5)16-38-31(37)22-11-9-8-10-12-22/h8-15,17-21,26-27H,16,32H2,1-7H3,(H,33,34)/t19?,20?,21?,26?,27-/m0/s1
InChIKeyMMTIPRPIAOSIJG-UTRYOTDBSA-N
MW555.67 g/mol
LogP5.07
Rot. Bonds13

About (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-4-methylpentanoic acid

(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-4-methylpentanoic acid (PubChem CID 66949146) has the molecular formula C31H41NO8 and a molecular weight of 555.67 g/mol. Its IUPAC name is (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-4-methylpentanoic acid
PubChem CID66949146
Molecular FormulaC31H41NO8
Molecular Weight555.67 g/mol
Exact Mass555.28
IUPAC Name(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-4-methylpentanoic acid
SMILESCC(C)C(C)C(=O)Oc1ccc(C(C(C)COC(=O)c2ccccc2)[C@H](N)C(=O)O)cc1OC(=O)C(C)C(C)C
InChIInChI=1S/C31H41NO8/c1-17(2)20(6)29(35)39-24-14-13-23(15-25(24)40-30(36)21(7)18(3)4)26(27(32)28(33)34)19(5)16-38-31(37)22-11-9-8-10-12-22/h8-15,17-21,26-27H,16,32H2,1-7H3,(H,33,34)/t19?,20?,21?,26?,27-/m0/s1
InChIKeyMMTIPRPIAOSIJG-UTRYOTDBSA-N
XLogP5.07
TPSA142.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.67
LogP ≤ 55.07
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-5-benzoyloxy-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-4-methylpentanoic acid
CID 66944834
(2S,4R)-2-amino-5-benzoyloxy-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-4-methylpentanoic acid;hydrochloride
CID 66952117
(2S)-2-amino-5-benzoyloxy-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-4-methylpentanoic acid
CID 66943478
(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-4-methylpentanoic acid
CID 66945649
(2S)-2-amino-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)pentanoic acid
CID 66943119
(2S,4R)-2-amino-5-benzoyloxy-3-(3,4-dihydroxyphenyl)-4-methylpentanoic acid
CID 67214137
(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(2-methylbutoxycarbonyloxy)phenyl]-4-methyl-5-phenoxycarbonyloxypentanoic acid
CID 66948332
(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-4-methyl-5-(3-methylpentanoyloxy)pentanoic acid
CID 66942648
(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-4-methylhexanoic acid
CID 66950879
(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-5-butanoyloxy-4-methylpentanoic acid
CID 66944162
(2S)-2-amino-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)hexanoic acid
CID 66952389

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-4-methylpentanoic acid (CID 66949146) is (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-4-methylpentanoic acid is CC(C)C(C)C(=O)Oc1ccc(C(C(C)COC(=O)c2ccccc2)[C@H](N)C(=O)O)cc1OC(=O)C(C)C(C)C.
What is the InChIKey of (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-4-methylpentanoic acid?
The InChIKey is MMTIPRPIAOSIJG-UTRYOTDBSA-N. The full InChI is InChI=1S/C31H41NO8/c1-17(2)20(6)29(35)39-24-14-13-23(15-25(24)40-30(36)21(7)18(3)4)26(27(32)28(33)34)19(5)16-38-31(37)22-11-9-8-10-12-22/h8-15,17-21,26-27H,16,32H2,1-7H3,(H,33,34)/t19?,20?,21?,26?,27-/m0/s1.
What are the key properties of (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-4-methylpentanoic acid?
(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-4-methylpentanoic acid has a molecular weight of 555.67 g/mol, XLogP of 5.07, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-4-methylpentanoic acid is sourced from PubChem (CID 66949146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).