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

C32H49NO8 — CID 66950886

IUPAC(2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]-5-(cyclohexanecarbonyloxy)-4-methylhexanoic acid
SMILESCC(OC(=O)C1CCCCC1)C(C)C(c1ccc(OC(=O)CC(C)(C)C)c(OC(=O)CC(C)(C)C)c1)[C@H](N)C(=O)O
InChIInChI=1S/C32H49NO8/c1-19(20(2)39-30(38)21-12-10-9-11-13-21)27(28(33)29(36)37)22-14-15-23(40-25(34)17-31(3,4)5)24(16-22)41-26(35)18-32(6,7)8/h14-16,19-21,27-28H,9-13,17-18,33H2,1-8H3,(H,36,37)/t19?,20?,27?,28-/m0/s1
InChIKeyPQTXTWRXDKFVHO-BKEMKCNFSA-N
MW575.74 g/mol
LogP6.01
Rot. Bonds11

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

(2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]-5-(cyclohexanecarbonyloxy)-4-methylhexanoic acid (PubChem CID 66950886) has the molecular formula C32H49NO8 and a molecular weight of 575.74 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]-5-(cyclohexanecarbonyloxy)-4-methylhexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]-5-(cyclohexanecarbonyloxy)-4-methylhexanoic acid
PubChem CID66950886
Molecular FormulaC32H49NO8
Molecular Weight575.74 g/mol
Exact Mass575.35
IUPAC Name(2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]-5-(cyclohexanecarbonyloxy)-4-methylhexanoic acid
SMILESCC(OC(=O)C1CCCCC1)C(C)C(c1ccc(OC(=O)CC(C)(C)C)c(OC(=O)CC(C)(C)C)c1)[C@H](N)C(=O)O
InChIInChI=1S/C32H49NO8/c1-19(20(2)39-30(38)21-12-10-9-11-13-21)27(28(33)29(36)37)22-14-15-23(40-25(34)17-31(3,4)5)24(16-22)41-26(35)18-32(6,7)8/h14-16,19-21,27-28H,9-13,17-18,33H2,1-8H3,(H,36,37)/t19?,20?,27?,28-/m0/s1
InChIKeyPQTXTWRXDKFVHO-BKEMKCNFSA-N
XLogP6.01
TPSA142.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.74
LogP ≤ 56.01
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-methylpropoxycarbonyloxy)phenyl]-5-(cyclohexanecarbonyloxy)-4-methylhexanoic acid
CID 66951582
(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(3,3-dimethylbutanoyloxy)phenyl]-4-methyl-5-propan-2-yloxycarbonyloxyhexanoic acid
CID 66950779
(2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid
CID 66948977
(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(pentoxycarbonyloxy)phenyl]-5-(3,3-dimethylbutanoyloxy)-4-methylhexanoic acid
CID 66951048
(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-bis(2-methylpropanoyloxy)phenyl]-5-(cyclohexanecarbonyloxy)-4-methylpentanoic acid
CID 66947160
(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-4-methyl-5-propanoyloxyhexanoic acid
CID 66946143
(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-5-(cyclohexanecarbonyloxy)hexanoic acid
CID 66947036
(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-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]-5-(cyclohexanecarbonyloxy)-4-methylhexanoic acid?
The IUPAC name of (2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]-5-(cyclohexanecarbonyloxy)-4-methylhexanoic acid (CID 66950886) is (2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]-5-(cyclohexanecarbonyloxy)-4-methylhexanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]-5-(cyclohexanecarbonyloxy)-4-methylhexanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]-5-(cyclohexanecarbonyloxy)-4-methylhexanoic acid is CC(OC(=O)C1CCCCC1)C(C)C(c1ccc(OC(=O)CC(C)(C)C)c(OC(=O)CC(C)(C)C)c1)[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]-5-(cyclohexanecarbonyloxy)-4-methylhexanoic acid?
The InChIKey is PQTXTWRXDKFVHO-BKEMKCNFSA-N. The full InChI is InChI=1S/C32H49NO8/c1-19(20(2)39-30(38)21-12-10-9-11-13-21)27(28(33)29(36)37)22-14-15-23(40-25(34)17-31(3,4)5)24(16-22)41-26(35)18-32(6,7)8/h14-16,19-21,27-28H,9-13,17-18,33H2,1-8H3,(H,36,37)/t19?,20?,27?,28-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]-5-(cyclohexanecarbonyloxy)-4-methylhexanoic acid?
(2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]-5-(cyclohexanecarbonyloxy)-4-methylhexanoic acid has a molecular weight of 575.74 g/mol, XLogP of 6.01, 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(3,3-dimethylbutanoyloxy)phenyl]-5-(cyclohexanecarbonyloxy)-4-methylhexanoic acid is sourced from PubChem (CID 66950886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).