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

C26H39NO10 — CID 66946412

IUPAC[(3S)-3-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 2-methylbutanoate
SMILESCCCOC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)C(C)OC(=O)C(C)CC)cc1OC(=O)OCCC
InChIInChI=1S/C26H39NO10/c1-7-12-32-25(30)36-21-11-10-19(15-22(21)37-26(31)33-13-8-2)14-20(27)24(29)35-18(6)17(5)34-23(28)16(4)9-3/h10-11,15-18,20H,7-9,12-14,27H2,1-6H3/t16?,17?,18-,20-/m0/s1
InChIKeyFZCWYDKBVYECGR-BZWMRVRASA-N
MW525.60 g/mol
LogP4.32
Rot. Bonds14

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

[(3S)-3-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 2-methylbutanoate (PubChem CID 66946412) has the molecular formula C26H39NO10 and a molecular weight of 525.60 g/mol. Its IUPAC name is [(3S)-3-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[(3S)-3-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 2-methylbutanoate
PubChem CID66946412
Molecular FormulaC26H39NO10
Molecular Weight525.60 g/mol
Exact Mass525.26
IUPAC Name[(3S)-3-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 2-methylbutanoate
SMILESCCCOC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)C(C)OC(=O)C(C)CC)cc1OC(=O)OCCC
InChIInChI=1S/C26H39NO10/c1-7-12-32-25(30)36-21-11-10-19(15-22(21)37-26(31)33-13-8-2)14-20(27)24(29)35-18(6)17(5)34-23(28)16(4)9-3/h10-11,15-18,20H,7-9,12-14,27H2,1-6H3/t16?,17?,18-,20-/m0/s1
InChIKeyFZCWYDKBVYECGR-BZWMRVRASA-N
XLogP4.32
TPSA149.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.60
LogP ≤ 54.32
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-oxo-3-[(2S,3S)-3-propoxycarbonyloxybutan-2-yl]oxypropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate
CID 91483088
[(3S)-3-[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]oxybutan-2-yl] 2-methylbutanoate
CID 66950831
[(2S,3S)-3-pentoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoate
CID 90773053
[(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,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)-3-methoxycarbonyloxybutan-2-yl]oxy-3-oxopropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate
CID 66951026
[(2S,3S)-3-acetyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoate
CID 91280290
[4-[(2S)-2-amino-3-[(2S,3S)-3-(3-methylbutan-2-yloxycarbonyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate
CID 91304871
[(2S,3S)-3-ethoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]propanoate
CID 91404780
[(2S)-3-(3-methylbutan-2-yloxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoate
CID 66951154
[(2S)-2-propoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoate
CID 91574935

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 2-methylbutanoate?
The IUPAC name of [(3S)-3-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 2-methylbutanoate (CID 66946412) is [(3S)-3-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 2-methylbutanoate.
What is the SMILES notation for [(3S)-3-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 2-methylbutanoate?
The canonical SMILES for [(3S)-3-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 2-methylbutanoate is CCCOC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)C(C)OC(=O)C(C)CC)cc1OC(=O)OCCC.
What is the InChIKey of [(3S)-3-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 2-methylbutanoate?
The InChIKey is FZCWYDKBVYECGR-BZWMRVRASA-N. The full InChI is InChI=1S/C26H39NO10/c1-7-12-32-25(30)36-21-11-10-19(15-22(21)37-26(31)33-13-8-2)14-20(27)24(29)35-18(6)17(5)34-23(28)16(4)9-3/h10-11,15-18,20H,7-9,12-14,27H2,1-6H3/t16?,17?,18-,20-/m0/s1.
What are the key properties of [(3S)-3-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 2-methylbutanoate?
[(3S)-3-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 2-methylbutanoate has a molecular weight of 525.60 g/mol, XLogP of 4.32, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 2-methylbutanoate is sourced from PubChem (CID 66946412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).