(2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-phenoxycarbonyloxyhexanoic acid

C32H43NO11 — CID 66950919

IUPAC(2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-phenoxycarbonyloxyhexanoic acid
SMILESCCCC(C)OC(=O)Oc1ccc(C(C(C)C(C)OC(=O)Oc2ccccc2)[C@H](N)C(=O)O)cc1OC(=O)OC(C)CCC
InChIInChI=1S/C32H43NO11/c1-7-12-19(3)39-30(36)43-25-17-16-23(18-26(25)44-31(37)40-20(4)13-8-2)27(28(33)29(34)35)21(5)22(6)41-32(38)42-24-14-10-9-11-15-24/h9-11,14-22,27-28H,7-8,12-13,33H2,1-6H3,(H,34,35)/t19?,20?,21?,22?,27?,28-/m0/s1
InChIKeyVUPPFJMFZBGAFQ-AIJFUPJLSA-N
MW617.69 g/mol
LogP6.83
Rot. Bonds15

About (2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-phenoxycarbonyloxyhexanoic acid

(2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-phenoxycarbonyloxyhexanoic acid (PubChem CID 66950919) has the molecular formula C32H43NO11 and a molecular weight of 617.69 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-phenoxycarbonyloxyhexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-phenoxycarbonyloxyhexanoic acid
PubChem CID66950919
Molecular FormulaC32H43NO11
Molecular Weight617.69 g/mol
Exact Mass617.28
IUPAC Name(2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-phenoxycarbonyloxyhexanoic acid
SMILESCCCC(C)OC(=O)Oc1ccc(C(C(C)C(C)OC(=O)Oc2ccccc2)[C@H](N)C(=O)O)cc1OC(=O)OC(C)CCC
InChIInChI=1S/C32H43NO11/c1-7-12-19(3)39-30(36)43-25-17-16-23(18-26(25)44-31(37)40-20(4)13-8-2)27(28(33)29(34)35)21(5)22(6)41-32(38)42-24-14-10-9-11-15-24/h9-11,14-22,27-28H,7-8,12-13,33H2,1-6H3,(H,34,35)/t19?,20?,21?,22?,27?,28-/m0/s1
InChIKeyVUPPFJMFZBGAFQ-AIJFUPJLSA-N
XLogP6.83
TPSA169.91 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500617.69
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(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(pentan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(2-methylbutanoyloxy)hexanoic acid
CID 66951057
(2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-butanoyloxy-4-methylhexanoic acid
CID 66949162
(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-4-methylhexanoic acid
CID 66950879
(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-methoxycarbonyloxy-4-methylhexanoic acid
CID 66950146
(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(propan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(3-methylbutan-2-yloxycarbonyloxy)hexanoic acid
CID 66950509
(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-4-methylhexanoic acid
CID 66948641
(2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid
CID 66951778
(2S)-2-amino-5-benzoyloxy-3-[3,4-di(butanoyloxy)phenyl]-4-methylhexanoic acid
CID 66950184
(2S)-2-amino-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-4-methyl-5-pentoxycarbonyloxyhexanoic acid
CID 66950966
(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-(2-methylpentanoyloxy)hexanoic acid
CID 66948897

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-phenoxycarbonyloxyhexanoic acid?
The IUPAC name of (2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-phenoxycarbonyloxyhexanoic acid (CID 66950919) is (2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-phenoxycarbonyloxyhexanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-phenoxycarbonyloxyhexanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-phenoxycarbonyloxyhexanoic acid is CCCC(C)OC(=O)Oc1ccc(C(C(C)C(C)OC(=O)Oc2ccccc2)[C@H](N)C(=O)O)cc1OC(=O)OC(C)CCC.
What is the InChIKey of (2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-phenoxycarbonyloxyhexanoic acid?
The InChIKey is VUPPFJMFZBGAFQ-AIJFUPJLSA-N. The full InChI is InChI=1S/C32H43NO11/c1-7-12-19(3)39-30(36)43-25-17-16-23(18-26(25)44-31(37)40-20(4)13-8-2)27(28(33)29(34)35)21(5)22(6)41-32(38)42-24-14-10-9-11-15-24/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-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-phenoxycarbonyloxyhexanoic acid?
(2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-phenoxycarbonyloxyhexanoic acid has a molecular weight of 617.69 g/mol, XLogP of 6.83, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-phenoxycarbonyloxyhexanoic acid is sourced from PubChem (CID 66950919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).