[(2R)-1-acetyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]propanoate

C24H35NO10 — CID 66944494

IUPAC[(2R)-1-acetyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]propanoate
SMILESCCCCOC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@H](C)COC(C)=O)cc1OC(=O)OCCCC
InChIInChI=1S/C24H35NO10/c1-5-7-11-30-23(28)34-20-10-9-18(14-21(20)35-24(29)31-12-8-6-2)13-19(25)22(27)33-16(3)15-32-17(4)26/h9-10,14,16,19H,5-8,11-13,15,25H2,1-4H3/t16-,19+/m1/s1
InChIKeyKTSGKOIDHYBUGO-APWZRJJASA-N
MW497.54 g/mol
LogP3.68
Rot. Bonds14

About [(2R)-1-acetyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]propanoate

[(2R)-1-acetyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]propanoate (PubChem CID 66944494) has the molecular formula C24H35NO10 and a molecular weight of 497.54 g/mol. Its IUPAC name is [(2R)-1-acetyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]propanoate.

Molecular Properties

Compound Name[(2R)-1-acetyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]propanoate
PubChem CID66944494
Molecular FormulaC24H35NO10
Molecular Weight497.54 g/mol
Exact Mass497.23
IUPAC Name[(2R)-1-acetyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]propanoate
SMILESCCCCOC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@H](C)COC(C)=O)cc1OC(=O)OCCCC
InChIInChI=1S/C24H35NO10/c1-5-7-11-30-23(28)34-20-10-9-18(14-21(20)35-24(29)31-12-8-6-2)13-19(25)22(27)33-16(3)15-32-17(4)26/h9-10,14,16,19H,5-8,11-13,15,25H2,1-4H3/t16-,19+/m1/s1
InChIKeyKTSGKOIDHYBUGO-APWZRJJASA-N
XLogP3.68
TPSA149.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.54
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(2-methylpropoxycarbonyloxy)propan-2-yl] (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]propanoate
CID 90908921
[(2S)-1-propoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoate
CID 91454519
[4-[(2S)-2-amino-3-[(2S)-1-butoxycarbonyloxypropan-2-yl]oxy-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 66947431
[(2S)-1-butoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate
CID 91367679
[(2S)-2-[(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoyl]oxypropyl] 3,3-dimethylbutanoate
CID 90735004
[(2S)-2-pentoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoate
CID 91045691
[4-[(2S)-2-amino-3-oxo-3-[(2S)-1-pentoxycarbonyloxypropan-2-yl]oxypropyl]-2-pentanoyloxyphenyl] pentanoate
CID 91371308
[(2S,3S)-3-acetyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoate
CID 91280290
[(2R)-1-acetyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate
CID 154052013
[(2S)-2-propoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoate
CID 91574935
[(2S,3S)-3-ethoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]propanoate
CID 91404780
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] pentanoate
CID 91536820

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-acetyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]propanoate?
The IUPAC name of [(2R)-1-acetyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]propanoate (CID 66944494) is [(2R)-1-acetyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]propanoate.
What is the SMILES notation for [(2R)-1-acetyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]propanoate?
The canonical SMILES for [(2R)-1-acetyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]propanoate is CCCCOC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@H](C)COC(C)=O)cc1OC(=O)OCCCC.
What is the InChIKey of [(2R)-1-acetyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]propanoate?
The InChIKey is KTSGKOIDHYBUGO-APWZRJJASA-N. The full InChI is InChI=1S/C24H35NO10/c1-5-7-11-30-23(28)34-20-10-9-18(14-21(20)35-24(29)31-12-8-6-2)13-19(25)22(27)33-16(3)15-32-17(4)26/h9-10,14,16,19H,5-8,11-13,15,25H2,1-4H3/t16-,19+/m1/s1.
What are the key properties of [(2R)-1-acetyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]propanoate?
[(2R)-1-acetyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]propanoate has a molecular weight of 497.54 g/mol, XLogP of 3.68, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-acetyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]propanoate is sourced from PubChem (CID 66944494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).