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

C30H45NO10 — CID 66951582

IUPAC(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-5-(cyclohexanecarbonyloxy)-4-methylhexanoic acid
SMILESCC(C)COC(=O)Oc1ccc(C(C(C)C(C)OC(=O)C2CCCCC2)[C@H](N)C(=O)O)cc1OC(=O)OCC(C)C
InChIInChI=1S/C30H45NO10/c1-17(2)15-37-29(35)40-23-13-12-22(14-24(23)41-30(36)38-16-18(3)4)25(26(31)27(32)33)19(5)20(6)39-28(34)21-10-8-7-9-11-21/h12-14,17-21,25-26H,7-11,15-16,31H2,1-6H3,(H,32,33)/t19?,20?,25?,26-/m0/s1
InChIKeyQPDHPUNYQBXGJS-AJBXEQJSSA-N
MW579.69 g/mol
LogP5.67
Rot. Bonds13

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

(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-5-(cyclohexanecarbonyloxy)-4-methylhexanoic acid (PubChem CID 66951582) has the molecular formula C30H45NO10 and a molecular weight of 579.69 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-5-(cyclohexanecarbonyloxy)-4-methylhexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-5-(cyclohexanecarbonyloxy)-4-methylhexanoic acid
PubChem CID66951582
Molecular FormulaC30H45NO10
Molecular Weight579.69 g/mol
Exact Mass579.30
IUPAC Name(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-5-(cyclohexanecarbonyloxy)-4-methylhexanoic acid
SMILESCC(C)COC(=O)Oc1ccc(C(C(C)C(C)OC(=O)C2CCCCC2)[C@H](N)C(=O)O)cc1OC(=O)OCC(C)C
InChIInChI=1S/C30H45NO10/c1-17(2)15-37-29(35)40-23-13-12-22(14-24(23)41-30(36)38-16-18(3)4)25(26(31)27(32)33)19(5)20(6)39-28(34)21-10-8-7-9-11-21/h12-14,17-21,25-26H,7-11,15-16,31H2,1-6H3,(H,32,33)/t19?,20?,25?,26-/m0/s1
InChIKeyQPDHPUNYQBXGJS-AJBXEQJSSA-N
XLogP5.67
TPSA160.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.69
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

(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]-5-(cyclohexanecarbonyloxy)-4-methylhexanoic acid
CID 66950886
(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-5-(2,3-dimethylbutanoyloxy)-4-methylhexanoic acid
CID 66949923
(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylhexanoic acid
CID 66946460
(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-5-(cyclohexanecarbonyloxy)-4-methylpentanoic acid
CID 66947160
(2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-5-(cyclohexanecarbonyloxy)hexanoic acid
CID 66951443
(2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylhexanoic acid
CID 66945311
(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-propanoyloxyhexanoic acid
CID 66950293
(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-4-methyl-5-(3-methylbutanoyloxy)hexanoic acid
CID 66946869
(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-(2-methylbutanoyloxy)hexanoic acid
CID 66951996
(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-4-methyl-5-(3-methylbutanoyloxy)hexanoic acid
CID 66949481
(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-5-(cyclohexanecarbonyloxy)hexanoic acid
CID 66947036

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-5-(cyclohexanecarbonyloxy)-4-methylhexanoic acid?
The IUPAC name of (2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-5-(cyclohexanecarbonyloxy)-4-methylhexanoic acid (CID 66951582) is (2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-5-(cyclohexanecarbonyloxy)-4-methylhexanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-5-(cyclohexanecarbonyloxy)-4-methylhexanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-5-(cyclohexanecarbonyloxy)-4-methylhexanoic acid is CC(C)COC(=O)Oc1ccc(C(C(C)C(C)OC(=O)C2CCCCC2)[C@H](N)C(=O)O)cc1OC(=O)OCC(C)C.
What is the InChIKey of (2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-5-(cyclohexanecarbonyloxy)-4-methylhexanoic acid?
The InChIKey is QPDHPUNYQBXGJS-AJBXEQJSSA-N. The full InChI is InChI=1S/C30H45NO10/c1-17(2)15-37-29(35)40-23-13-12-22(14-24(23)41-30(36)38-16-18(3)4)25(26(31)27(32)33)19(5)20(6)39-28(34)21-10-8-7-9-11-21/h12-14,17-21,25-26H,7-11,15-16,31H2,1-6H3,(H,32,33)/t19?,20?,25?,26-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-5-(cyclohexanecarbonyloxy)-4-methylhexanoic acid?
(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-5-(cyclohexanecarbonyloxy)-4-methylhexanoic acid has a molecular weight of 579.69 g/mol, XLogP of 5.67, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-5-(cyclohexanecarbonyloxy)-4-methylhexanoic acid is sourced from PubChem (CID 66951582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).