[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 2,2-dimethylbutanoate

C31H49NO10 — CID 91230069

IUPAC[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O[C@@H](C)[C@H](C)OC(=O)[C@@H](N)Cc1ccc(OC(=O)OCCC(C)C)c(OC(=O)OCCC(C)C)c1
InChIInChI=1S/C31H49NO10/c1-10-31(8,9)28(34)40-22(7)21(6)39-27(33)24(32)17-23-11-12-25(41-29(35)37-15-13-19(2)3)26(18-23)42-30(36)38-16-14-20(4)5/h11-12,18-22,24H,10,13-17,32H2,1-9H3/t21-,22-,24-/m0/s1
InChIKeyGUBUEOLBUGVWIY-FIXSFTCYSA-N
MW595.73 g/mol
LogP5.98
Rot. Bonds16

About [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 2,2-dimethylbutanoate

[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 2,2-dimethylbutanoate (PubChem CID 91230069) has the molecular formula C31H49NO10 and a molecular weight of 595.73 g/mol. Its IUPAC name is [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 2,2-dimethylbutanoate
PubChem CID91230069
Molecular FormulaC31H49NO10
Molecular Weight595.73 g/mol
Exact Mass595.34
IUPAC Name[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O[C@@H](C)[C@H](C)OC(=O)[C@@H](N)Cc1ccc(OC(=O)OCCC(C)C)c(OC(=O)OCCC(C)C)c1
InChIInChI=1S/C31H49NO10/c1-10-31(8,9)28(34)40-22(7)21(6)39-27(33)24(32)17-23-11-12-25(41-29(35)37-15-13-19(2)3)26(18-23)42-30(36)38-16-14-20(4)5/h11-12,18-22,24H,10,13-17,32H2,1-9H3/t21-,22-,24-/m0/s1
InChIKeyGUBUEOLBUGVWIY-FIXSFTCYSA-N
XLogP5.98
TPSA149.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500595.73
LogP ≤ 55.98
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

[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 4-methylpentanoate
CID 91313023
[(2S,3S)-3-(3-methylbutoxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoate
CID 91535453
[(2S,3S)-3-pentan-2-yloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoate
CID 90798955
[(3S)-3-[(2S)-2-amino-3-[3,4-di(pentanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 2,2-dimethylbutanoate
CID 66946147
[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] benzoate
CID 91075302
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,2-dimethylbutanoate
CID 90876282
[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-(2,2-dimethylpropoxycarbonyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate
CID 91469064
[(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-(2,2-dimethylpropanoyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
CID 91346251
[(3S)-3-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 2-methylbutanoate
CID 66946412
[(2S)-3-(2,2-dimethylpropoxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]propanoate
CID 66950197

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 2,2-dimethylbutanoate?
The IUPAC name of [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 2,2-dimethylbutanoate (CID 91230069) is [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)O[C@@H](C)[C@H](C)OC(=O)[C@@H](N)Cc1ccc(OC(=O)OCCC(C)C)c(OC(=O)OCCC(C)C)c1.
What is the InChIKey of [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 2,2-dimethylbutanoate?
The InChIKey is GUBUEOLBUGVWIY-FIXSFTCYSA-N. The full InChI is InChI=1S/C31H49NO10/c1-10-31(8,9)28(34)40-22(7)21(6)39-27(33)24(32)17-23-11-12-25(41-29(35)37-15-13-19(2)3)26(18-23)42-30(36)38-16-14-20(4)5/h11-12,18-22,24H,10,13-17,32H2,1-9H3/t21-,22-,24-/m0/s1.
What are the key properties of [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 2,2-dimethylbutanoate?
[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 2,2-dimethylbutanoate has a molecular weight of 595.73 g/mol, XLogP of 5.98, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 91230069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).