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

C28H43NO8 — CID 66943039

IUPAC(2S)-2-amino-5-butanoyloxy-3-[3,4-di(hexanoyloxy)phenyl]-4-methylpentanoic acid
SMILESCCCCCC(=O)Oc1ccc(C(C(C)COC(=O)CCC)[C@H](N)C(=O)O)cc1OC(=O)CCCCC
InChIInChI=1S/C28H43NO8/c1-5-8-10-13-24(31)36-21-16-15-20(17-22(21)37-25(32)14-11-9-6-2)26(27(29)28(33)34)19(4)18-35-23(30)12-7-3/h15-17,19,26-27H,5-14,18,29H2,1-4H3,(H,33,34)/t19?,26?,27-/m0/s1
InChIKeyIRCDGOPCZVTONT-OEKBCGQZSA-N
MW521.65 g/mol
LogP5.13
Rot. Bonds18

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

(2S)-2-amino-5-butanoyloxy-3-[3,4-di(hexanoyloxy)phenyl]-4-methylpentanoic acid (PubChem CID 66943039) has the molecular formula C28H43NO8 and a molecular weight of 521.65 g/mol. Its IUPAC name is (2S)-2-amino-5-butanoyloxy-3-[3,4-di(hexanoyloxy)phenyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-butanoyloxy-3-[3,4-di(hexanoyloxy)phenyl]-4-methylpentanoic acid
PubChem CID66943039
Molecular FormulaC28H43NO8
Molecular Weight521.65 g/mol
Exact Mass521.30
IUPAC Name(2S)-2-amino-5-butanoyloxy-3-[3,4-di(hexanoyloxy)phenyl]-4-methylpentanoic acid
SMILESCCCCCC(=O)Oc1ccc(C(C(C)COC(=O)CCC)[C@H](N)C(=O)O)cc1OC(=O)CCCCC
InChIInChI=1S/C28H43NO8/c1-5-8-10-13-24(31)36-21-16-15-20(17-22(21)37-25(32)14-11-9-6-2)26(27(29)28(33)34)19(4)18-35-23(30)12-7-3/h15-17,19,26-27H,5-14,18,29H2,1-4H3,(H,33,34)/t19?,26?,27-/m0/s1
InChIKeyIRCDGOPCZVTONT-OEKBCGQZSA-N
XLogP5.13
TPSA142.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.65
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-4-methyl-5-(2-methylpentanoyloxy)pentanoic acid
CID 66943775
(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]-5-butanoyloxy-4-methylpentanoic acid
CID 66942475
(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-5-butanoyloxy-4-methylpentanoic acid
CID 66944162
(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-4-methyl-5-pentanoyloxypentanoic acid
CID 66946957
(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-di(butanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylpentanoic acid
CID 66944723
(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-hexanoyloxy-4-methylhexanoic acid
CID 66949364
(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-4-methyl-5-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid
CID 66948262
(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-5-butanoyloxy-3-[3,4-di(hexanoyloxy)phenyl]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-amino-5-butanoyloxy-3-[3,4-di(hexanoyloxy)phenyl]-4-methylpentanoic acid (CID 66943039) is (2S)-2-amino-5-butanoyloxy-3-[3,4-di(hexanoyloxy)phenyl]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-butanoyloxy-3-[3,4-di(hexanoyloxy)phenyl]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-amino-5-butanoyloxy-3-[3,4-di(hexanoyloxy)phenyl]-4-methylpentanoic acid is CCCCCC(=O)Oc1ccc(C(C(C)COC(=O)CCC)[C@H](N)C(=O)O)cc1OC(=O)CCCCC.
What is the InChIKey of (2S)-2-amino-5-butanoyloxy-3-[3,4-di(hexanoyloxy)phenyl]-4-methylpentanoic acid?
The InChIKey is IRCDGOPCZVTONT-OEKBCGQZSA-N. The full InChI is InChI=1S/C28H43NO8/c1-5-8-10-13-24(31)36-21-16-15-20(17-22(21)37-25(32)14-11-9-6-2)26(27(29)28(33)34)19(4)18-35-23(30)12-7-3/h15-17,19,26-27H,5-14,18,29H2,1-4H3,(H,33,34)/t19?,26?,27-/m0/s1.
What are the key properties of (2S)-2-amino-5-butanoyloxy-3-[3,4-di(hexanoyloxy)phenyl]-4-methylpentanoic acid?
(2S)-2-amino-5-butanoyloxy-3-[3,4-di(hexanoyloxy)phenyl]-4-methylpentanoic acid has a molecular weight of 521.65 g/mol, XLogP of 5.13, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-butanoyloxy-3-[3,4-di(hexanoyloxy)phenyl]-4-methylpentanoic acid is sourced from PubChem (CID 66943039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).