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

C27H39NO8 — CID 66947160

IUPAC(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-5-(cyclohexanecarbonyloxy)-4-methylpentanoic acid
SMILESCC(C)C(=O)Oc1ccc(C(C(C)COC(=O)C2CCCCC2)[C@H](N)C(=O)O)cc1OC(=O)C(C)C
InChIInChI=1S/C27H39NO8/c1-15(2)25(31)35-20-12-11-19(13-21(20)36-26(32)16(3)4)22(23(28)24(29)30)17(5)14-34-27(33)18-9-7-6-8-10-18/h11-13,15-18,22-23H,6-10,14,28H2,1-5H3,(H,29,30)/t17?,22?,23-/m0/s1
InChIKeyKTGRVSMFORRSQY-KGBGCIRMSA-N
MW505.61 g/mol
LogP4.06
Rot. Bonds11

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

(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-5-(cyclohexanecarbonyloxy)-4-methylpentanoic acid (PubChem CID 66947160) has the molecular formula C27H39NO8 and a molecular weight of 505.61 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-5-(cyclohexanecarbonyloxy)-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-5-(cyclohexanecarbonyloxy)-4-methylpentanoic acid
PubChem CID66947160
Molecular FormulaC27H39NO8
Molecular Weight505.61 g/mol
Exact Mass505.27
IUPAC Name(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-5-(cyclohexanecarbonyloxy)-4-methylpentanoic acid
SMILESCC(C)C(=O)Oc1ccc(C(C(C)COC(=O)C2CCCCC2)[C@H](N)C(=O)O)cc1OC(=O)C(C)C
InChIInChI=1S/C27H39NO8/c1-15(2)25(31)35-20-12-11-19(13-21(20)36-26(32)16(3)4)22(23(28)24(29)30)17(5)14-34-27(33)18-9-7-6-8-10-18/h11-13,15-18,22-23H,6-10,14,28H2,1-5H3,(H,29,30)/t17?,22?,23-/m0/s1
InChIKeyKTGRVSMFORRSQY-KGBGCIRMSA-N
XLogP4.06
TPSA142.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.61
LogP ≤ 54.06
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-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-5-butanoyloxy-4-methylpentanoic acid
CID 66944162
(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-4-methyl-5-pentanoyloxypentanoic acid
CID 66945450
(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-4-methyl-5-(3-methylbutoxycarbonyloxy)pentanoic acid
CID 66945679
(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-5-(cyclohexanecarbonyloxy)-4-methylhexanoic acid
CID 66951582
(2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]-5-(cyclohexanecarbonyloxy)-4-methylhexanoic acid
CID 66950886
(2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-5-(cyclohexanecarbonyloxy)-4-methylhexanoic acid
CID 66951082
(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-5-cyclohexyloxycarbonyloxy-4-methylpentanoic acid
CID 66944971
(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-4-methyl-5-(3-methylpentanoyloxy)pentanoic acid
CID 66942648
(2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]-5-(3,3-dimethylbutanoyloxy)-4-methylpentanoic acid
CID 66943055
(2S)-2-amino-3-(3,4-diacetyloxyphenyl)-4-methyl-5-(2-methylbutanoyloxy)pentanoic acid
CID 66945757
(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-4-methylpentanoic acid
CID 66949146
[(2S)-2-[(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]propanoyl]oxypropyl] cyclohexanecarboxylate
CID 66947157

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-5-(cyclohexanecarbonyloxy)-4-methylpentanoic acid?
The IUPAC name of (2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-5-(cyclohexanecarbonyloxy)-4-methylpentanoic acid (CID 66947160) is (2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-5-(cyclohexanecarbonyloxy)-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-5-(cyclohexanecarbonyloxy)-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-5-(cyclohexanecarbonyloxy)-4-methylpentanoic acid is CC(C)C(=O)Oc1ccc(C(C(C)COC(=O)C2CCCCC2)[C@H](N)C(=O)O)cc1OC(=O)C(C)C.
What is the InChIKey of (2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-5-(cyclohexanecarbonyloxy)-4-methylpentanoic acid?
The InChIKey is KTGRVSMFORRSQY-KGBGCIRMSA-N. The full InChI is InChI=1S/C27H39NO8/c1-15(2)25(31)35-20-12-11-19(13-21(20)36-26(32)16(3)4)22(23(28)24(29)30)17(5)14-34-27(33)18-9-7-6-8-10-18/h11-13,15-18,22-23H,6-10,14,28H2,1-5H3,(H,29,30)/t17?,22?,23-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-5-(cyclohexanecarbonyloxy)-4-methylpentanoic acid?
(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-5-(cyclohexanecarbonyloxy)-4-methylpentanoic acid has a molecular weight of 505.61 g/mol, XLogP of 4.06, 11 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(2-methylpropanoyloxy)phenyl]-5-(cyclohexanecarbonyloxy)-4-methylpentanoic acid is sourced from PubChem (CID 66947160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).