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

C32H43NO8 — CID 66950879

IUPAC(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-4-methylhexanoic acid
SMILESCCCC(C)C(=O)Oc1ccc(C(C(C)C(C)OC(=O)c2ccccc2)[C@H](N)C(=O)O)cc1OC(=O)C(C)CCC
InChIInChI=1S/C32H43NO8/c1-7-12-19(3)30(36)40-25-17-16-24(18-26(25)41-31(37)20(4)13-8-2)27(28(33)29(34)35)21(5)22(6)39-32(38)23-14-10-9-11-15-23/h9-11,14-22,27-28H,7-8,12-13,33H2,1-6H3,(H,34,35)/t19?,20?,21?,22?,27?,28-/m0/s1
InChIKeyXJWNFLLNLZJCSP-AIJFUPJLSA-N
MW569.70 g/mol
LogP5.75
Rot. Bonds15

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

(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-4-methylhexanoic acid (PubChem CID 66950879) has the molecular formula C32H43NO8 and a molecular weight of 569.70 g/mol. Its IUPAC name is (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-4-methylhexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-4-methylhexanoic acid
PubChem CID66950879
Molecular FormulaC32H43NO8
Molecular Weight569.70 g/mol
Exact Mass569.30
IUPAC Name(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-4-methylhexanoic acid
SMILESCCCC(C)C(=O)Oc1ccc(C(C(C)C(C)OC(=O)c2ccccc2)[C@H](N)C(=O)O)cc1OC(=O)C(C)CCC
InChIInChI=1S/C32H43NO8/c1-7-12-19(3)30(36)40-25-17-16-24(18-26(25)41-31(37)20(4)13-8-2)27(28(33)29(34)35)21(5)22(6)39-32(38)23-14-10-9-11-15-23/h9-11,14-22,27-28H,7-8,12-13,33H2,1-6H3,(H,34,35)/t19?,20?,21?,22?,27?,28-/m0/s1
InChIKeyXJWNFLLNLZJCSP-AIJFUPJLSA-N
XLogP5.75
TPSA142.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.70
LogP ≤ 55.75
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-di(butanoyloxy)phenyl]-4-methylhexanoic acid
CID 66950184
(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-4-methylhexanoic acid
CID 66948641
(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(3-methylbutanoyloxy)phenyl]-4-methyl-5-(2-methylpentanoyloxy)hexanoic acid
CID 66948897
(2S)-2-amino-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-4-methyl-5-pentoxycarbonyloxyhexanoic acid
CID 66950966
(2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-phenoxycarbonyloxyhexanoic acid
CID 66950919
(2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(2-methylbutanoyloxy)hexanoic acid
CID 66951057
(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-4-methyl-5-(2-methylpentanoyloxy)hexanoic acid
CID 66951602
(2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-propanoyloxyhexanoic acid
CID 66950616
(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-methylbutanoyloxy)phenyl]-4-methyl-5-propanoyloxyhexanoic acid
CID 66950293
(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid
CID 66952000

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-4-methylhexanoic acid?
The IUPAC name of (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-4-methylhexanoic acid (CID 66950879) is (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-4-methylhexanoic acid.
What is the SMILES notation for (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-4-methylhexanoic acid?
The canonical SMILES for (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-4-methylhexanoic acid is CCCC(C)C(=O)Oc1ccc(C(C(C)C(C)OC(=O)c2ccccc2)[C@H](N)C(=O)O)cc1OC(=O)C(C)CCC.
What is the InChIKey of (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-4-methylhexanoic acid?
The InChIKey is XJWNFLLNLZJCSP-AIJFUPJLSA-N. The full InChI is InChI=1S/C32H43NO8/c1-7-12-19(3)30(36)40-25-17-16-24(18-26(25)41-31(37)20(4)13-8-2)27(28(33)29(34)35)21(5)22(6)39-32(38)23-14-10-9-11-15-23/h9-11,14-22,27-28H,7-8,12-13,33H2,1-6H3,(H,34,35)/t19?,20?,21?,22?,27?,28-/m0/s1.
What are the key properties of (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-4-methylhexanoic acid?
(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-4-methylhexanoic acid has a molecular weight of 569.70 g/mol, XLogP of 5.75, 15 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-methylpentanoyloxy)phenyl]-4-methylhexanoic acid is sourced from PubChem (CID 66950879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).