[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl] (2S)-2-amino-4-methylpentanoate

C19H26N2O7 — CID 57290886

IUPAC[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl] (2S)-2-amino-4-methylpentanoate
SMILESCC(=O)Oc1ccc(C[C@H](N)C(=O)OC(=O)[C@@H](N)CC(C)C)cc1OC(C)=O
InChIInChI=1S/C19H26N2O7/c1-10(2)7-14(20)18(24)28-19(25)15(21)8-13-5-6-16(26-11(3)22)17(9-13)27-12(4)23/h5-6,9-10,14-15H,7-8,20-21H2,1-4H3/t14-,15-/m0/s1
InChIKeyPHMXUNRUILEIDG-GJZGRUSLSA-N
MW394.42 g/mol
LogP0.85
Rot. Bonds8

About [(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl] (2S)-2-amino-4-methylpentanoate

[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl] (2S)-2-amino-4-methylpentanoate (PubChem CID 57290886) has the molecular formula C19H26N2O7 and a molecular weight of 394.42 g/mol. Its IUPAC name is [(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl] (2S)-2-amino-4-methylpentanoate.

Molecular Properties

Compound Name[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl] (2S)-2-amino-4-methylpentanoate
PubChem CID57290886
Molecular FormulaC19H26N2O7
Molecular Weight394.42 g/mol
Exact Mass394.17
IUPAC Name[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl] (2S)-2-amino-4-methylpentanoate
SMILESCC(=O)Oc1ccc(C[C@H](N)C(=O)OC(=O)[C@@H](N)CC(C)C)cc1OC(C)=O
InChIInChI=1S/C19H26N2O7/c1-10(2)7-14(20)18(24)28-19(25)15(21)8-13-5-6-16(26-11(3)22)17(9-13)27-12(4)23/h5-6,9-10,14-15H,7-8,20-21H2,1-4H3/t14-,15-/m0/s1
InChIKeyPHMXUNRUILEIDG-GJZGRUSLSA-N
XLogP0.85
TPSA148.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate
CID 22788102
methyl 3-(4-acetyloxy-3-methoxyphenyl)-2-aminopropanoate
CID 170883282
[2-acetyloxy-4-(2-amino-3-hydroxypropyl)phenyl] acetate
CID 170892206
[(3S)-3-[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]oxybutan-2-yl] 2-methylbutanoate
CID 66950831
[(2S,3S)-3-[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]oxybutan-2-yl] 2-methylpentanoate
CID 91289025
[(2S)-2-[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]oxypropyl] 2-methylbutanoate
CID 91040205
[4-[(2S)-2,3-diamino-3-oxopropyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate
CID 16739134
[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-aminobutyl)-2-ethoxyphenyl] acetate
CID 170889343
[4-(2,3-diamino-3-oxopropyl)-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate;hydrochloride
CID 173122253
[(2S)-1-phenoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoate
CID 91325742

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl] (2S)-2-amino-4-methylpentanoate?
The IUPAC name of [(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl] (2S)-2-amino-4-methylpentanoate (CID 57290886) is [(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl] (2S)-2-amino-4-methylpentanoate.
What is the SMILES notation for [(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl] (2S)-2-amino-4-methylpentanoate?
The canonical SMILES for [(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl] (2S)-2-amino-4-methylpentanoate is CC(=O)Oc1ccc(C[C@H](N)C(=O)OC(=O)[C@@H](N)CC(C)C)cc1OC(C)=O.
What is the InChIKey of [(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl] (2S)-2-amino-4-methylpentanoate?
The InChIKey is PHMXUNRUILEIDG-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H26N2O7/c1-10(2)7-14(20)18(24)28-19(25)15(21)8-13-5-6-16(26-11(3)22)17(9-13)27-12(4)23/h5-6,9-10,14-15H,7-8,20-21H2,1-4H3/t14-,15-/m0/s1.
What are the key properties of [(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl] (2S)-2-amino-4-methylpentanoate?
[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl] (2S)-2-amino-4-methylpentanoate has a molecular weight of 394.42 g/mol, XLogP of 0.85, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl] (2S)-2-amino-4-methylpentanoate is sourced from PubChem (CID 57290886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).