[(2S,3S)-3-propanoyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoate

C26H39NO10 — CID 91243418

IUPAC[(2S,3S)-3-propanoyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoate
SMILESCCC(=O)O[C@@H](C)[C@H](C)OC(=O)[C@@H](N)Cc1ccc(OC(=O)OCC(C)C)c(OC(=O)OCC(C)C)c1
InChIInChI=1S/C26H39NO10/c1-8-23(28)34-17(6)18(7)35-24(29)20(27)11-19-9-10-21(36-25(30)32-13-15(2)3)22(12-19)37-26(31)33-14-16(4)5/h9-10,12,15-18,20H,8,11,13-14,27H2,1-7H3/t17-,18-,20-/m0/s1
InChIKeyGNNFUYMZXXWKEP-BJLQDIEVSA-N
MW525.60 g/mol
LogP4.17
Rot. Bonds13

About [(2S,3S)-3-propanoyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoate

[(2S,3S)-3-propanoyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoate (PubChem CID 91243418) has the molecular formula C26H39NO10 and a molecular weight of 525.60 g/mol. Its IUPAC name is [(2S,3S)-3-propanoyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoate.

Molecular Properties

Compound Name[(2S,3S)-3-propanoyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoate
PubChem CID91243418
Molecular FormulaC26H39NO10
Molecular Weight525.60 g/mol
Exact Mass525.26
IUPAC Name[(2S,3S)-3-propanoyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoate
SMILESCCC(=O)O[C@@H](C)[C@H](C)OC(=O)[C@@H](N)Cc1ccc(OC(=O)OCC(C)C)c(OC(=O)OCC(C)C)c1
InChIInChI=1S/C26H39NO10/c1-8-23(28)34-17(6)18(7)35-24(29)20(27)11-19-9-10-21(36-25(30)32-13-15(2)3)22(12-19)37-26(31)33-14-16(4)5/h9-10,12,15-18,20H,8,11,13-14,27H2,1-7H3/t17-,18-,20-/m0/s1
InChIKeyGNNFUYMZXXWKEP-BJLQDIEVSA-N
XLogP4.17
TPSA149.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.60
LogP ≤ 54.17
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(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 3-methylbutanoate
CID 91438735
[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 2,3-dimethylbutanoate
CID 91420260
[(2S,3S)-3-(2-methylpropoxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate
CID 91535315
[4-[(2S)-2-amino-3-[(2S,3S)-3-(2-methylpropoxycarbonyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate
CID 91367959
[4-[(2S)-2-amino-3-[(2S,3S)-3-(2-methylpropoxycarbonyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
CID 91524754
[4-[(2S)-2-amino-3-oxo-3-[(2S,3S)-3-propanoyloxybutan-2-yl]oxypropyl]-2-hexanoyloxyphenyl] hexanoate
CID 91281234
[(3S)-3-[(2S)-2-amino-3-[3,4-di(propanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 2-methylbutanoate
CID 66948102
[(2S,3S)-3-[(2S)-2-amino-3-[3,4-di(propanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 2-methylbutanoate
CID 91482488
[(2S)-2-propanoyloxypropyl] (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoate
CID 91073355
[(3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 3-methylbutanoate
CID 66946808
[(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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-propanoyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoate?
The IUPAC name of [(2S,3S)-3-propanoyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoate (CID 91243418) is [(2S,3S)-3-propanoyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoate.
What is the SMILES notation for [(2S,3S)-3-propanoyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoate?
The canonical SMILES for [(2S,3S)-3-propanoyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoate is CCC(=O)O[C@@H](C)[C@H](C)OC(=O)[C@@H](N)Cc1ccc(OC(=O)OCC(C)C)c(OC(=O)OCC(C)C)c1.
What is the InChIKey of [(2S,3S)-3-propanoyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoate?
The InChIKey is GNNFUYMZXXWKEP-BJLQDIEVSA-N. The full InChI is InChI=1S/C26H39NO10/c1-8-23(28)34-17(6)18(7)35-24(29)20(27)11-19-9-10-21(36-25(30)32-13-15(2)3)22(12-19)37-26(31)33-14-16(4)5/h9-10,12,15-18,20H,8,11,13-14,27H2,1-7H3/t17-,18-,20-/m0/s1.
What are the key properties of [(2S,3S)-3-propanoyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoate?
[(2S,3S)-3-propanoyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoate has a molecular weight of 525.60 g/mol, XLogP of 4.17, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-propanoyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoate is sourced from PubChem (CID 91243418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).