[4-[(2S)-2-amino-3-[(2S)-1-butoxycarbonyloxypropan-2-yl]oxy-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate

C25H37NO9 — CID 66947431

IUPAC[4-[(2S)-2-amino-3-[(2S)-1-butoxycarbonyloxypropan-2-yl]oxy-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
SMILESCCCCOC(=O)OC[C@H](C)OC(=O)[C@@H](N)Cc1ccc(OC(=O)C(C)C)c(OC(=O)C(C)C)c1
InChIInChI=1S/C25H37NO9/c1-7-8-11-31-25(30)32-14-17(6)33-24(29)19(26)12-18-9-10-20(34-22(27)15(2)3)21(13-18)35-23(28)16(4)5/h9-10,13,15-17,19H,7-8,11-12,14,26H2,1-6H3/t17-,19-/m0/s1
InChIKeyZOFDCRKKTLVMOI-HKUYNNGSSA-N
MW495.57 g/mol
LogP3.56
Rot. Bonds13

About [4-[(2S)-2-amino-3-[(2S)-1-butoxycarbonyloxypropan-2-yl]oxy-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate

[4-[(2S)-2-amino-3-[(2S)-1-butoxycarbonyloxypropan-2-yl]oxy-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate (PubChem CID 66947431) has the molecular formula C25H37NO9 and a molecular weight of 495.57 g/mol. Its IUPAC name is [4-[(2S)-2-amino-3-[(2S)-1-butoxycarbonyloxypropan-2-yl]oxy-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[4-[(2S)-2-amino-3-[(2S)-1-butoxycarbonyloxypropan-2-yl]oxy-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
PubChem CID66947431
Molecular FormulaC25H37NO9
Molecular Weight495.57 g/mol
Exact Mass495.25
IUPAC Name[4-[(2S)-2-amino-3-[(2S)-1-butoxycarbonyloxypropan-2-yl]oxy-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
SMILESCCCCOC(=O)OC[C@H](C)OC(=O)[C@@H](N)Cc1ccc(OC(=O)C(C)C)c(OC(=O)C(C)C)c1
InChIInChI=1S/C25H37NO9/c1-7-8-11-31-25(30)32-14-17(6)33-24(29)19(26)12-18-9-10-20(34-22(27)15(2)3)21(13-18)35-23(28)16(4)5/h9-10,13,15-17,19H,7-8,11-12,14,26H2,1-6H3/t17-,19-/m0/s1
InChIKeyZOFDCRKKTLVMOI-HKUYNNGSSA-N
XLogP3.56
TPSA140.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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-butoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate
CID 91367679
[(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
[4-[(2S)-2-amino-3-oxo-3-[(2S)-1-pentoxycarbonyloxypropan-2-yl]oxypropyl]-2-pentanoyloxyphenyl] pentanoate
CID 91371308
[4-[(2S)-2-amino-3-oxo-3-[(2S)-1-propoxycarbonyloxypropan-2-yl]oxypropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
CID 90684608
[4-[(2S)-2-amino-3-[(2S)-1-(2-methylbutoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-hexanoyloxyphenyl] hexanoate
CID 91157174
[4-[(2S)-2-amino-3-[(2S)-1-(3-methylbutoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate
CID 91331790
[(2S)-2-pentoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoate
CID 91045691
[(2R)-1-ethoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoate;hydrochloride
CID 25066887
[4-[(2S)-2-amino-3-[(2S)-2-(2-methylpropoxycarbonyloxy)propoxy]-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 90766136
[(2S)-2-[(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]propanoyl]oxypropyl] 3-methylpentanoate
CID 91147053

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-amino-3-[(2S)-1-butoxycarbonyloxypropan-2-yl]oxy-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate?
The IUPAC name of [4-[(2S)-2-amino-3-[(2S)-1-butoxycarbonyloxypropan-2-yl]oxy-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate (CID 66947431) is [4-[(2S)-2-amino-3-[(2S)-1-butoxycarbonyloxypropan-2-yl]oxy-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate.
What is the SMILES notation for [4-[(2S)-2-amino-3-[(2S)-1-butoxycarbonyloxypropan-2-yl]oxy-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate?
The canonical SMILES for [4-[(2S)-2-amino-3-[(2S)-1-butoxycarbonyloxypropan-2-yl]oxy-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate is CCCCOC(=O)OC[C@H](C)OC(=O)[C@@H](N)Cc1ccc(OC(=O)C(C)C)c(OC(=O)C(C)C)c1.
What is the InChIKey of [4-[(2S)-2-amino-3-[(2S)-1-butoxycarbonyloxypropan-2-yl]oxy-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate?
The InChIKey is ZOFDCRKKTLVMOI-HKUYNNGSSA-N. The full InChI is InChI=1S/C25H37NO9/c1-7-8-11-31-25(30)32-14-17(6)33-24(29)19(26)12-18-9-10-20(34-22(27)15(2)3)21(13-18)35-23(28)16(4)5/h9-10,13,15-17,19H,7-8,11-12,14,26H2,1-6H3/t17-,19-/m0/s1.
What are the key properties of [4-[(2S)-2-amino-3-[(2S)-1-butoxycarbonyloxypropan-2-yl]oxy-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate?
[4-[(2S)-2-amino-3-[(2S)-1-butoxycarbonyloxypropan-2-yl]oxy-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate has a molecular weight of 495.57 g/mol, XLogP of 3.56, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-amino-3-[(2S)-1-butoxycarbonyloxypropan-2-yl]oxy-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate is sourced from PubChem (CID 66947431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).