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

C25H37NO9 — CID 66951026

IUPAC[4-[(2S)-2-amino-3-[(2S)-3-methoxycarbonyloxybutan-2-yl]oxy-3-oxopropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate
SMILESCCC(C)C(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)C(C)OC(=O)OC)cc1OC(=O)C(C)CC
InChIInChI=1S/C25H37NO9/c1-8-14(3)22(27)34-20-11-10-18(13-21(20)35-23(28)15(4)9-2)12-19(26)24(29)32-16(5)17(6)33-25(30)31-7/h10-11,13-17,19H,8-9,12,26H2,1-7H3/t14?,15?,16-,17?,19-/m0/s1
InChIKeyIAKZURLYUOALPV-CCHQEYGPSA-N
MW495.57 g/mol
LogP3.56
Rot. Bonds12

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

[4-[(2S)-2-amino-3-[(2S)-3-methoxycarbonyloxybutan-2-yl]oxy-3-oxopropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate (PubChem CID 66951026) has the molecular formula C25H37NO9 and a molecular weight of 495.57 g/mol. Its IUPAC name is [4-[(2S)-2-amino-3-[(2S)-3-methoxycarbonyloxybutan-2-yl]oxy-3-oxopropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate.

Molecular Properties

Compound Name[4-[(2S)-2-amino-3-[(2S)-3-methoxycarbonyloxybutan-2-yl]oxy-3-oxopropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate
PubChem CID66951026
Molecular FormulaC25H37NO9
Molecular Weight495.57 g/mol
Exact Mass495.25
IUPAC Name[4-[(2S)-2-amino-3-[(2S)-3-methoxycarbonyloxybutan-2-yl]oxy-3-oxopropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate
SMILESCCC(C)C(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)C(C)OC(=O)OC)cc1OC(=O)C(C)CC
InChIInChI=1S/C25H37NO9/c1-8-14(3)22(27)34-20-11-10-18(13-21(20)35-23(28)15(4)9-2)12-19(26)24(29)32-16(5)17(6)33-25(30)31-7/h10-11,13-17,19H,8-9,12,26H2,1-7H3/t14?,15?,16-,17?,19-/m0/s1
InChIKeyIAKZURLYUOALPV-CCHQEYGPSA-N
XLogP3.56
TPSA140.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[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
[4-[(2S)-2-amino-3-oxo-3-[(2S,3S)-3-propoxycarbonyloxybutan-2-yl]oxypropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate
CID 91483088
[4-[(2S)-2-amino-3-[(2S,3S)-3-(2-methylbutan-2-yloxycarbonyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate
CID 91238642
[(3S)-3-[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]oxybutan-2-yl] 2-methylbutanoate
CID 66950831
[4-[(2S)-2-amino-3-[(2S)-3-(2,2-dimethylpropanoyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate
CID 66951011
[(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
[4-[(2S)-2-amino-3-[(2S)-3-cyclohexyloxycarbonyloxybutan-2-yl]oxy-3-oxopropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate
CID 66952353
[(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)-3-ethoxycarbonyloxybutan-2-yl]oxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate
CID 66951560
[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylbutanoyloxy)phenyl]propanoyl]oxybutan-2-yl] cyclohexanecarboxylate
CID 91071755
[4-[(2S)-2-amino-3-[(2S,3S)-3-(2-methylbutoxycarbonyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 91234142

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-amino-3-[(2S)-3-methoxycarbonyloxybutan-2-yl]oxy-3-oxopropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate?
The IUPAC name of [4-[(2S)-2-amino-3-[(2S)-3-methoxycarbonyloxybutan-2-yl]oxy-3-oxopropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate (CID 66951026) is [4-[(2S)-2-amino-3-[(2S)-3-methoxycarbonyloxybutan-2-yl]oxy-3-oxopropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate.
What is the SMILES notation for [4-[(2S)-2-amino-3-[(2S)-3-methoxycarbonyloxybutan-2-yl]oxy-3-oxopropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate?
The canonical SMILES for [4-[(2S)-2-amino-3-[(2S)-3-methoxycarbonyloxybutan-2-yl]oxy-3-oxopropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate is CCC(C)C(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)C(C)OC(=O)OC)cc1OC(=O)C(C)CC.
What is the InChIKey of [4-[(2S)-2-amino-3-[(2S)-3-methoxycarbonyloxybutan-2-yl]oxy-3-oxopropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate?
The InChIKey is IAKZURLYUOALPV-CCHQEYGPSA-N. The full InChI is InChI=1S/C25H37NO9/c1-8-14(3)22(27)34-20-11-10-18(13-21(20)35-23(28)15(4)9-2)12-19(26)24(29)32-16(5)17(6)33-25(30)31-7/h10-11,13-17,19H,8-9,12,26H2,1-7H3/t14?,15?,16-,17?,19-/m0/s1.
What are the key properties of [4-[(2S)-2-amino-3-[(2S)-3-methoxycarbonyloxybutan-2-yl]oxy-3-oxopropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate?
[4-[(2S)-2-amino-3-[(2S)-3-methoxycarbonyloxybutan-2-yl]oxy-3-oxopropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate has a molecular weight of 495.57 g/mol, XLogP of 3.56, 12 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)-3-methoxycarbonyloxybutan-2-yl]oxy-3-oxopropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate is sourced from PubChem (CID 66951026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).