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

C27H41NO10 — CID 91280290

IUPAC[(2S,3S)-3-acetyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoate
SMILESCCCCCOC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)[C@H](C)OC(C)=O)cc1OC(=O)OCCCCC
InChIInChI=1S/C27H41NO10/c1-6-8-10-14-33-26(31)37-23-13-12-21(17-24(23)38-27(32)34-15-11-9-7-2)16-22(28)25(30)36-19(4)18(3)35-20(5)29/h12-13,17-19,22H,6-11,14-16,28H2,1-5H3/t18-,19-,22-/m0/s1
InChIKeyTUGYPLHPXDXPOK-IPJJNNNSSA-N
MW539.62 g/mol
LogP4.85
Rot. Bonds16

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

[(2S,3S)-3-acetyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoate (PubChem CID 91280290) has the molecular formula C27H41NO10 and a molecular weight of 539.62 g/mol. Its IUPAC name is [(2S,3S)-3-acetyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoate.

Molecular Properties

Compound Name[(2S,3S)-3-acetyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoate
PubChem CID91280290
Molecular FormulaC27H41NO10
Molecular Weight539.62 g/mol
Exact Mass539.27
IUPAC Name[(2S,3S)-3-acetyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoate
SMILESCCCCCOC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)[C@H](C)OC(C)=O)cc1OC(=O)OCCCCC
InChIInChI=1S/C27H41NO10/c1-6-8-10-14-33-26(31)37-23-13-12-21(17-24(23)38-27(32)34-15-11-9-7-2)16-22(28)25(30)36-19(4)18(3)35-20(5)29/h12-13,17-19,22H,6-11,14-16,28H2,1-5H3/t18-,19-,22-/m0/s1
InChIKeyTUGYPLHPXDXPOK-IPJJNNNSSA-N
XLogP4.85
TPSA149.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S)-3-pentoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoate
CID 90773053
[(2S)-3-(3-methylbutan-2-yloxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoate
CID 66951154
[(3S)-3-[(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] hexanoate
CID 66950024
[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] pentanoate
CID 90911495
[(2S,3S)-3-ethoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]propanoate
CID 91404780
[4-[(2S)-3-[(2S)-3-acetyloxybutan-2-yl]oxy-2-amino-3-oxopropyl]-2-pentanoyloxyphenyl] pentanoate
CID 66950946
[(2S)-1-propoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoate
CID 91454519
[(2R)-1-acetyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]propanoate
CID 66944494
[(3S)-3-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 2-methylbutanoate
CID 66946412
[4-[(2S)-2-amino-3-[(2S,3S)-3-butoxycarbonyloxybutan-2-yl]oxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate
CID 91049067
[(2S,3S)-3-cyclohexyloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]propanoate
CID 91533054
[4-[(2S)-2-amino-3-[(2S,3S)-3-butoxycarbonyloxybutan-2-yl]oxy-3-oxopropyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
CID 91567111

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-acetyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoate?
The IUPAC name of [(2S,3S)-3-acetyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoate (CID 91280290) is [(2S,3S)-3-acetyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoate.
What is the SMILES notation for [(2S,3S)-3-acetyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoate?
The canonical SMILES for [(2S,3S)-3-acetyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoate is CCCCCOC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)[C@H](C)OC(C)=O)cc1OC(=O)OCCCCC.
What is the InChIKey of [(2S,3S)-3-acetyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoate?
The InChIKey is TUGYPLHPXDXPOK-IPJJNNNSSA-N. The full InChI is InChI=1S/C27H41NO10/c1-6-8-10-14-33-26(31)37-23-13-12-21(17-24(23)38-27(32)34-15-11-9-7-2)16-22(28)25(30)36-19(4)18(3)35-20(5)29/h12-13,17-19,22H,6-11,14-16,28H2,1-5H3/t18-,19-,22-/m0/s1.
What are the key properties of [(2S,3S)-3-acetyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoate?
[(2S,3S)-3-acetyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoate has a molecular weight of 539.62 g/mol, XLogP of 4.85, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-acetyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoate is sourced from PubChem (CID 91280290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).