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

C28H43NO8 — CID 66942475

IUPAC(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-5-butanoyloxy-4-methylpentanoic acid
SMILESCCCC(=O)OCC(C)C(c1ccc(OC(=O)CCC(C)C)c(OC(=O)CCC(C)C)c1)[C@H](N)C(=O)O
InChIInChI=1S/C28H43NO8/c1-7-8-23(30)35-16-19(6)26(27(29)28(33)34)20-11-12-21(36-24(31)13-9-17(2)3)22(15-20)37-25(32)14-10-18(4)5/h11-12,15,17-19,26-27H,7-10,13-14,16,29H2,1-6H3,(H,33,34)/t19?,26?,27-/m0/s1
InChIKeyCAZJFUMQMFSIQS-OEKBCGQZSA-N
MW521.65 g/mol
LogP4.84
Rot. Bonds16

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

(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-5-butanoyloxy-4-methylpentanoic acid (PubChem CID 66942475) has the molecular formula C28H43NO8 and a molecular weight of 521.65 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-5-butanoyloxy-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-5-butanoyloxy-4-methylpentanoic acid
PubChem CID66942475
Molecular FormulaC28H43NO8
Molecular Weight521.65 g/mol
Exact Mass521.30
IUPAC Name(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-5-butanoyloxy-4-methylpentanoic acid
SMILESCCCC(=O)OCC(C)C(c1ccc(OC(=O)CCC(C)C)c(OC(=O)CCC(C)C)c1)[C@H](N)C(=O)O
InChIInChI=1S/C28H43NO8/c1-7-8-23(30)35-16-19(6)26(27(29)28(33)34)20-11-12-21(36-24(31)13-9-17(2)3)22(15-20)37-25(32)14-10-18(4)5/h11-12,15,17-19,26-27H,7-10,13-14,16,29H2,1-6H3,(H,33,34)/t19?,26?,27-/m0/s1
InChIKeyCAZJFUMQMFSIQS-OEKBCGQZSA-N
XLogP4.84
TPSA142.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.65
LogP ≤ 54.84
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-butanoyloxy-3-[3,4-di(hexanoyloxy)phenyl]-4-methylpentanoic acid
CID 66943039
(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]-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid
CID 66944627
(2S)-2-amino-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)pentanoic acid
CID 66943119
(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-methoxycarbonyloxy-4-methylpentanoic acid
CID 66947468
(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-butanoyloxy-4-methylpentanoic acid
CID 66944799
(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-di(butanoyloxy)phenyl]-4-methyl-5-propoxycarbonyloxypentanoic acid
CID 66948141
(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylpentanoic acid
CID 66944723
(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]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid
CID 66947152

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-5-butanoyloxy-4-methylpentanoic acid?
The IUPAC name of (2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-5-butanoyloxy-4-methylpentanoic acid (CID 66942475) is (2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-5-butanoyloxy-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-5-butanoyloxy-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-5-butanoyloxy-4-methylpentanoic acid is CCCC(=O)OCC(C)C(c1ccc(OC(=O)CCC(C)C)c(OC(=O)CCC(C)C)c1)[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-5-butanoyloxy-4-methylpentanoic acid?
The InChIKey is CAZJFUMQMFSIQS-OEKBCGQZSA-N. The full InChI is InChI=1S/C28H43NO8/c1-7-8-23(30)35-16-19(6)26(27(29)28(33)34)20-11-12-21(36-24(31)13-9-17(2)3)22(15-20)37-25(32)14-10-18(4)5/h11-12,15,17-19,26-27H,7-10,13-14,16,29H2,1-6H3,(H,33,34)/t19?,26?,27-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-5-butanoyloxy-4-methylpentanoic acid?
(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-5-butanoyloxy-4-methylpentanoic acid has a molecular weight of 521.65 g/mol, XLogP of 4.84, 16 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(4-methylpentanoyloxy)phenyl]-5-butanoyloxy-4-methylpentanoic acid is sourced from PubChem (CID 66942475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).