2-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]oxypropyl 4-acetyloxybenzoate

C22H32N2O7 — CID 176672924

IUPAC2-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]oxypropyl 4-acetyloxybenzoate
SMILESCC(=O)Oc1ccc(C(=O)OCC(C)OC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)C(C)C)cc1
InChIInChI=1S/C22H32N2O7/c1-12(2)18(23)20(26)24-19(13(3)4)22(28)30-14(5)11-29-21(27)16-7-9-17(10-8-16)31-15(6)25/h7-10,12-14,18-19H,11,23H2,1-6H3,(H,24,26)/t14?,18-,19-/m0/s1
InChIKeyGRFJNJMSRVVQOT-SQJZIBIZSA-N
MW436.51 g/mol
LogP1.82
Rot. Bonds10

About 2-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]oxypropyl 4-acetyloxybenzoate

2-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]oxypropyl 4-acetyloxybenzoate (PubChem CID 176672924) has the molecular formula C22H32N2O7 and a molecular weight of 436.51 g/mol. Its IUPAC name is 2-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]oxypropyl 4-acetyloxybenzoate.

Molecular Properties

Compound Name2-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]oxypropyl 4-acetyloxybenzoate
PubChem CID176672924
Molecular FormulaC22H32N2O7
Molecular Weight436.51 g/mol
Exact Mass436.22
IUPAC Name2-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]oxypropyl 4-acetyloxybenzoate
SMILESCC(=O)Oc1ccc(C(=O)OCC(C)OC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)C(C)C)cc1
InChIInChI=1S/C22H32N2O7/c1-12(2)18(23)20(26)24-19(13(3)4)22(28)30-14(5)11-29-21(27)16-7-9-17(10-8-16)31-15(6)25/h7-10,12-14,18-19H,11,23H2,1-6H3,(H,24,26)/t14?,18-,19-/m0/s1
InChIKeyGRFJNJMSRVVQOT-SQJZIBIZSA-N
XLogP1.82
TPSA134.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]oxypropyl 4-acetyloxybenzoate with MolForge

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Related Compounds

2-[2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoyl]oxypropyl 4-acetyloxybenzoate
CID 176672885
1-[(2S)-2,3-dimethylbutanoyl]oxypropan-2-yl 4-acetyloxybenzoate
CID 177159638
bis[(2S)-2-acetyloxypropyl] benzene-1,4-dicarboxylate
CID 67865625
2-[3-methyl-2-(methylamino)butanoyl]oxypropyl 4-hydroxybenzoate
CID 176672882
2-(4-methoxybenzoyl)oxypropyl 4-methoxybenzoate
CID 90778073
2-methoxypropyl 2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoate
CID 176672908
4-methoxybenzaldehyde;2-methoxypropyl 2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoate
CID 177339941
2-[4-(2-methylbutoxy)benzoyl]oxypropyl 4-(2-methylbutoxy)benzoate
CID 19742449
bis[4-(2-methylpropoxycarbonyl)phenyl] 2-methylidenebutanedioate
CID 175519259
6-(4-acetyloxybenzoyl)oxyhexyl 4-acetyloxybenzoate
CID 54565430
[4-(2-methylpropoxycarbonyl)phenyl] 4-(2-methylpropoxy)benzoate
CID 17149614
ethyl 4-(4-acetyloxyphenyl)benzoate
CID 122206053

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]oxypropyl 4-acetyloxybenzoate?
The IUPAC name of 2-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]oxypropyl 4-acetyloxybenzoate (CID 176672924) is 2-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]oxypropyl 4-acetyloxybenzoate.
What is the SMILES notation for 2-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]oxypropyl 4-acetyloxybenzoate?
The canonical SMILES for 2-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]oxypropyl 4-acetyloxybenzoate is CC(=O)Oc1ccc(C(=O)OCC(C)OC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)C(C)C)cc1.
What is the InChIKey of 2-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]oxypropyl 4-acetyloxybenzoate?
The InChIKey is GRFJNJMSRVVQOT-SQJZIBIZSA-N. The full InChI is InChI=1S/C22H32N2O7/c1-12(2)18(23)20(26)24-19(13(3)4)22(28)30-14(5)11-29-21(27)16-7-9-17(10-8-16)31-15(6)25/h7-10,12-14,18-19H,11,23H2,1-6H3,(H,24,26)/t14?,18-,19-/m0/s1.
What are the key properties of 2-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]oxypropyl 4-acetyloxybenzoate?
2-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]oxypropyl 4-acetyloxybenzoate has a molecular weight of 436.51 g/mol, XLogP of 1.82, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]oxypropyl 4-acetyloxybenzoate is sourced from PubChem (CID 176672924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).