[4-[(2S)-2,3-diamino-3-oxopropyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate

C19H28N2O5 — CID 16739134

IUPAC[4-[(2S)-2,3-diamino-3-oxopropyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate
SMILESCC(C)CC(=O)Oc1ccc(C[C@H](N)C(N)=O)cc1OC(=O)CC(C)C
InChIInChI=1S/C19H28N2O5/c1-11(2)7-17(22)25-15-6-5-13(9-14(20)19(21)24)10-16(15)26-18(23)8-12(3)4/h5-6,10-12,14H,7-9,20H2,1-4H3,(H2,21,24)/t14-/m0/s1
InChIKeyORRAMFBCDBOAGB-AWEZNQCLSA-N
MW364.44 g/mol
LogP1.94
Rot. Bonds9

About [4-[(2S)-2,3-diamino-3-oxopropyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate

[4-[(2S)-2,3-diamino-3-oxopropyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate (PubChem CID 16739134) has the molecular formula C19H28N2O5 and a molecular weight of 364.44 g/mol. Its IUPAC name is [4-[(2S)-2,3-diamino-3-oxopropyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate.

Molecular Properties

Compound Name[4-[(2S)-2,3-diamino-3-oxopropyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate
PubChem CID16739134
Molecular FormulaC19H28N2O5
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Name[4-[(2S)-2,3-diamino-3-oxopropyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate
SMILESCC(C)CC(=O)Oc1ccc(C[C@H](N)C(N)=O)cc1OC(=O)CC(C)C
InChIInChI=1S/C19H28N2O5/c1-11(2)7-17(22)25-15-6-5-13(9-14(20)19(21)24)10-16(15)26-18(23)8-12(3)4/h5-6,10-12,14H,7-9,20H2,1-4H3,(H2,21,24)/t14-/m0/s1
InChIKeyORRAMFBCDBOAGB-AWEZNQCLSA-N
XLogP1.94
TPSA121.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2S)-2,3-diamino-3-oxopropyl]-2-propanoyloxyphenyl] propanoate
CID 24759853
[4-(2,3-diamino-3-oxopropyl)-2-propanoyloxyphenyl] propanoate
CID 76723253
[4-(2,3-diamino-3-oxopropyl)-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate;hydrochloride
CID 173122253
[4-[(2S)-2-amino-3-[(2S,3S)-3-(3-methylbutan-2-yloxycarbonyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate
CID 91581825
[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 3-methylbutanoate
CID 91438735
[4-[(2S)-2-amino-3-[(2S)-1-(2-methylbutoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate
CID 90686843
2-amino-3-(3,4-dimethoxyphenyl)propanamide
CID 14132751
[(3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 3-methylbutanoate
CID 66946808
[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 3-methylpentanoate
CID 90841555
[4-[(2S)-2-amino-3-[(2S)-1-(3-methylbutoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate
CID 91568772
[(3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]propanoyl]oxybutan-2-yl] hexanoate
CID 66950973
[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]propanoyl]oxybutan-2-yl] hexanoate
CID 91233805

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2,3-diamino-3-oxopropyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate?
The IUPAC name of [4-[(2S)-2,3-diamino-3-oxopropyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate (CID 16739134) is [4-[(2S)-2,3-diamino-3-oxopropyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate.
What is the SMILES notation for [4-[(2S)-2,3-diamino-3-oxopropyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate?
The canonical SMILES for [4-[(2S)-2,3-diamino-3-oxopropyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate is CC(C)CC(=O)Oc1ccc(C[C@H](N)C(N)=O)cc1OC(=O)CC(C)C.
What is the InChIKey of [4-[(2S)-2,3-diamino-3-oxopropyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate?
The InChIKey is ORRAMFBCDBOAGB-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H28N2O5/c1-11(2)7-17(22)25-15-6-5-13(9-14(20)19(21)24)10-16(15)26-18(23)8-12(3)4/h5-6,10-12,14H,7-9,20H2,1-4H3,(H2,21,24)/t14-/m0/s1.
What are the key properties of [4-[(2S)-2,3-diamino-3-oxopropyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate?
[4-[(2S)-2,3-diamino-3-oxopropyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate has a molecular weight of 364.44 g/mol, XLogP of 1.94, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2,3-diamino-3-oxopropyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate is sourced from PubChem (CID 16739134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).