[4-[(2S)-2-amino-3-[(2S)-1-(3-methylbutoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate

C28H43NO9 — CID 91568772

IUPAC[4-[(2S)-2-amino-3-[(2S)-1-(3-methylbutoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate
SMILESCC(C)CCOC(=O)OC[C@H](C)OC(=O)[C@@H](N)Cc1ccc(OC(=O)CC(C)C)c(OC(=O)CC(C)C)c1
InChIInChI=1S/C28H43NO9/c1-17(2)10-11-34-28(33)35-16-20(7)36-27(32)22(29)14-21-8-9-23(37-25(30)12-18(3)4)24(15-21)38-26(31)13-19(5)6/h8-9,15,17-20,22H,10-14,16,29H2,1-7H3/t20-,22-/m0/s1
InChIKeyPISFICZXFDDGPK-UNMCSNQZSA-N
MW537.65 g/mol
LogP4.59
Rot. Bonds15

About [4-[(2S)-2-amino-3-[(2S)-1-(3-methylbutoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate

[4-[(2S)-2-amino-3-[(2S)-1-(3-methylbutoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate (PubChem CID 91568772) has the molecular formula C28H43NO9 and a molecular weight of 537.65 g/mol. Its IUPAC name is [4-[(2S)-2-amino-3-[(2S)-1-(3-methylbutoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate.

Molecular Properties

Compound Name[4-[(2S)-2-amino-3-[(2S)-1-(3-methylbutoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate
PubChem CID91568772
Molecular FormulaC28H43NO9
Molecular Weight537.65 g/mol
Exact Mass537.29
IUPAC Name[4-[(2S)-2-amino-3-[(2S)-1-(3-methylbutoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate
SMILESCC(C)CCOC(=O)OC[C@H](C)OC(=O)[C@@H](N)Cc1ccc(OC(=O)CC(C)C)c(OC(=O)CC(C)C)c1
InChIInChI=1S/C28H43NO9/c1-17(2)10-11-34-28(33)35-16-20(7)36-27(32)22(29)14-21-8-9-23(37-25(30)12-18(3)4)24(15-21)38-26(31)13-19(5)6/h8-9,15,17-20,22H,10-14,16,29H2,1-7H3/t20-,22-/m0/s1
InChIKeyPISFICZXFDDGPK-UNMCSNQZSA-N
XLogP4.59
TPSA140.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.65
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(2S)-2-amino-3-[(2S)-1-(2-methylbutoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate
CID 90686843
[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-propanoyloxypropyl] (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoate
CID 91073355
[4-[(2S)-2-amino-3-[(2S)-1-(2-methylpropoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate
CID 91446784
[(2S)-1-(2-methylpropoxycarbonyloxy)propan-2-yl] (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]propanoate
CID 90908921
[(2S)-2-propan-2-yloxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoate
CID 90844764
[4-[(2S)-2-amino-3-[(2S)-2-(3-methylbutoxycarbonyloxy)propoxy]-3-oxopropyl]-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
CID 91494833
[(2R)-1-ethoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoate;hydrochloride
CID 25066887
[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 3-methylbutanoate
CID 91438735
[(2S)-2-[(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]propanoyl]oxypropyl] hexanoate
CID 91109516
[(2S)-1-propoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoate
CID 91454519
[4-[(2S)-2-amino-3-[(2S)-1-(3-methylbutan-2-yloxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
CID 66946274

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-amino-3-[(2S)-1-(3-methylbutoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate?
The IUPAC name of [4-[(2S)-2-amino-3-[(2S)-1-(3-methylbutoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate (CID 91568772) is [4-[(2S)-2-amino-3-[(2S)-1-(3-methylbutoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate.
What is the SMILES notation for [4-[(2S)-2-amino-3-[(2S)-1-(3-methylbutoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate?
The canonical SMILES for [4-[(2S)-2-amino-3-[(2S)-1-(3-methylbutoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate is CC(C)CCOC(=O)OC[C@H](C)OC(=O)[C@@H](N)Cc1ccc(OC(=O)CC(C)C)c(OC(=O)CC(C)C)c1.
What is the InChIKey of [4-[(2S)-2-amino-3-[(2S)-1-(3-methylbutoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate?
The InChIKey is PISFICZXFDDGPK-UNMCSNQZSA-N. The full InChI is InChI=1S/C28H43NO9/c1-17(2)10-11-34-28(33)35-16-20(7)36-27(32)22(29)14-21-8-9-23(37-25(30)12-18(3)4)24(15-21)38-26(31)13-19(5)6/h8-9,15,17-20,22H,10-14,16,29H2,1-7H3/t20-,22-/m0/s1.
What are the key properties of [4-[(2S)-2-amino-3-[(2S)-1-(3-methylbutoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate?
[4-[(2S)-2-amino-3-[(2S)-1-(3-methylbutoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate has a molecular weight of 537.65 g/mol, XLogP of 4.59, 15 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-(3-methylbutoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate is sourced from PubChem (CID 91568772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).