[(2S)-3-acetyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate

C27H41NO10 — CID 66949939

IUPAC[(2S)-3-acetyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate
SMILESCCC(C)(C)OC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)C(C)OC(C)=O)cc1OC(=O)OC(C)(C)CC
InChIInChI=1S/C27H41NO10/c1-10-26(6,7)37-24(31)35-21-13-12-19(15-22(21)36-25(32)38-27(8,9)11-2)14-20(28)23(30)34-17(4)16(3)33-18(5)29/h12-13,15-17,20H,10-11,14,28H2,1-9H3/t16?,17-,20-/m0/s1
InChIKeyZZVJOJKBHYLBCX-IZVBFETMSA-N
MW539.62 g/mol
LogP4.85
Rot. Bonds12

About [(2S)-3-acetyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate

[(2S)-3-acetyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate (PubChem CID 66949939) has the molecular formula C27H41NO10 and a molecular weight of 539.62 g/mol. Its IUPAC name is [(2S)-3-acetyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate.

Molecular Properties

Compound Name[(2S)-3-acetyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate
PubChem CID66949939
Molecular FormulaC27H41NO10
Molecular Weight539.62 g/mol
Exact Mass539.27
IUPAC Name[(2S)-3-acetyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate
SMILESCCC(C)(C)OC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)C(C)OC(C)=O)cc1OC(=O)OC(C)(C)CC
InChIInChI=1S/C27H41NO10/c1-10-26(6,7)37-24(31)35-21-13-12-19(15-22(21)36-25(32)38-27(8,9)11-2)14-20(28)23(30)34-17(4)16(3)33-18(5)29/h12-13,15-17,20H,10-11,14,28H2,1-9H3/t16?,17-,20-/m0/s1
InChIKeyZZVJOJKBHYLBCX-IZVBFETMSA-N
XLogP4.85
TPSA149.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.62
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

[4-[(2S)-2-amino-3-[(2S)-3-(2-methylbutan-2-yloxycarbonyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 66946484
[(2S,3S)-3-phenoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate
CID 90953711
[(2S,3S)-3-(2-methylbutan-2-yloxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoate
CID 90797510
[4-[(2S)-2-amino-3-[(2S,3S)-3-(2-methylbutan-2-yloxycarbonyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
CID 91519351
[4-[(2S)-2-amino-3-[(2S)-3-(2-methylbutan-2-yloxycarbonyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate
CID 66951404
[4-[(2S)-2-amino-3-[(2S,3S)-3-(2-methylbutan-2-yloxycarbonyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate
CID 91238642
[(2S)-2-[(2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxypropyl] 2-methylpropanoate
CID 91186773
[(2S)-1-(2-methylbutoxycarbonyloxy)propan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate
CID 91379797
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 2-methylpropanoate
CID 91255623
[(2S,3S)-3-acetyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoate
CID 91280290
[(2S)-1-(2-methylbutan-2-yloxycarbonyloxy)propan-2-yl] (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]propanoate
CID 66946424
[4-[(2S)-3-[(2S)-3-acetyloxybutan-2-yl]oxy-2-amino-3-oxopropyl]-2-pentanoyloxyphenyl] pentanoate
CID 66950946

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-acetyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate?
The IUPAC name of [(2S)-3-acetyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate (CID 66949939) is [(2S)-3-acetyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate.
What is the SMILES notation for [(2S)-3-acetyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate?
The canonical SMILES for [(2S)-3-acetyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate is CCC(C)(C)OC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)C(C)OC(C)=O)cc1OC(=O)OC(C)(C)CC.
What is the InChIKey of [(2S)-3-acetyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate?
The InChIKey is ZZVJOJKBHYLBCX-IZVBFETMSA-N. The full InChI is InChI=1S/C27H41NO10/c1-10-26(6,7)37-24(31)35-21-13-12-19(15-22(21)36-25(32)38-27(8,9)11-2)14-20(28)23(30)34-17(4)16(3)33-18(5)29/h12-13,15-17,20H,10-11,14,28H2,1-9H3/t16?,17-,20-/m0/s1.
What are the key properties of [(2S)-3-acetyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate?
[(2S)-3-acetyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate has a molecular weight of 539.62 g/mol, XLogP of 4.85, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-acetyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate is sourced from PubChem (CID 66949939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).