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

C31H47NO9 — CID 66948192

IUPAC(2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-5-cyclohexyloxycarbonyloxyhexanoic acid
SMILESCCC(C)(C)C(=O)Oc1ccc(C(CC(C)OC(=O)OC2CCCCC2)[C@H](N)C(=O)O)cc1OC(=O)C(C)(C)CC
InChIInChI=1S/C31H47NO9/c1-8-30(4,5)27(35)40-23-16-15-20(18-24(23)41-28(36)31(6,7)9-2)22(25(32)26(33)34)17-19(3)38-29(37)39-21-13-11-10-12-14-21/h15-16,18-19,21-22,25H,8-14,17,32H2,1-7H3,(H,33,34)/t19?,22?,25-/m0/s1
InChIKeySZQAROUMJVNYIZ-KRFYGZOHSA-N
MW577.72 g/mol
LogP6.13
Rot. Bonds13

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

(2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-5-cyclohexyloxycarbonyloxyhexanoic acid (PubChem CID 66948192) has the molecular formula C31H47NO9 and a molecular weight of 577.72 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-5-cyclohexyloxycarbonyloxyhexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-5-cyclohexyloxycarbonyloxyhexanoic acid
PubChem CID66948192
Molecular FormulaC31H47NO9
Molecular Weight577.72 g/mol
Exact Mass577.33
IUPAC Name(2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-5-cyclohexyloxycarbonyloxyhexanoic acid
SMILESCCC(C)(C)C(=O)Oc1ccc(C(CC(C)OC(=O)OC2CCCCC2)[C@H](N)C(=O)O)cc1OC(=O)C(C)(C)CC
InChIInChI=1S/C31H47NO9/c1-8-30(4,5)27(35)40-23-16-15-20(18-24(23)41-28(36)31(6,7)9-2)22(25(32)26(33)34)17-19(3)38-29(37)39-21-13-11-10-12-14-21/h15-16,18-19,21-22,25H,8-14,17,32H2,1-7H3,(H,33,34)/t19?,22?,25-/m0/s1
InChIKeySZQAROUMJVNYIZ-KRFYGZOHSA-N
XLogP6.13
TPSA151.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.72
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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(ethoxycarbonyloxy)phenyl]-5-cyclohexyloxycarbonyloxyhexanoic acid
CID 66948295
(2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-5-propan-2-yloxycarbonyloxyhexanoic acid
CID 66947673
(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-5-(2,2-dimethylbutanoyloxy)hexanoic acid
CID 66946733
(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]hexanoic acid
CID 66945598
(2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-5-(cyclohexanecarbonyloxy)hexanoic acid
CID 66951443
(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-5-(cyclohexanecarbonyloxy)hexanoic acid
CID 66947036
(2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-5-(2-methylbutan-2-yloxycarbonyloxy)hexanoic acid
CID 66943239
(2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]hexanoic acid
CID 66947926
(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-5-ethoxycarbonyloxyhexanoic acid
CID 66950862
(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-5-butan-2-yloxycarbonyloxyhexanoic acid
CID 66943492
[4-[(2S)-2-amino-3-[(2S)-1-cyclohexyloxycarbonyloxypropan-2-yl]oxy-3-oxopropyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate
CID 66944783
(2S)-2-amino-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)hexanoic acid
CID 66950533

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-5-cyclohexyloxycarbonyloxyhexanoic acid?
The IUPAC name of (2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-5-cyclohexyloxycarbonyloxyhexanoic acid (CID 66948192) is (2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-5-cyclohexyloxycarbonyloxyhexanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-5-cyclohexyloxycarbonyloxyhexanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-5-cyclohexyloxycarbonyloxyhexanoic acid is CCC(C)(C)C(=O)Oc1ccc(C(CC(C)OC(=O)OC2CCCCC2)[C@H](N)C(=O)O)cc1OC(=O)C(C)(C)CC.
What is the InChIKey of (2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-5-cyclohexyloxycarbonyloxyhexanoic acid?
The InChIKey is SZQAROUMJVNYIZ-KRFYGZOHSA-N. The full InChI is InChI=1S/C31H47NO9/c1-8-30(4,5)27(35)40-23-16-15-20(18-24(23)41-28(36)31(6,7)9-2)22(25(32)26(33)34)17-19(3)38-29(37)39-21-13-11-10-12-14-21/h15-16,18-19,21-22,25H,8-14,17,32H2,1-7H3,(H,33,34)/t19?,22?,25-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-5-cyclohexyloxycarbonyloxyhexanoic acid?
(2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-5-cyclohexyloxycarbonyloxyhexanoic acid has a molecular weight of 577.72 g/mol, XLogP of 6.13, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-5-cyclohexyloxycarbonyloxyhexanoic acid is sourced from PubChem (CID 66948192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).