benzyl 2-(2-aminoacetyl)-3-[(2S)-2-aminopropanoyl]oxybenzoate

C19H20N2O5 — CID 25021377

IUPACbenzyl 2-(2-aminoacetyl)-3-[(2S)-2-aminopropanoyl]oxybenzoate
SMILESC[C@H](N)C(=O)Oc1cccc(C(=O)OCc2ccccc2)c1C(=O)CN
InChIInChI=1S/C19H20N2O5/c1-12(21)18(23)26-16-9-5-8-14(17(16)15(22)10-20)19(24)25-11-13-6-3-2-4-7-13/h2-9,12H,10-11,20-21H2,1H3/t12-/m0/s1
InChIKeyLBILHWVWBVFFCN-LBPRGKRZSA-N
MW356.38 g/mol
LogP1.44
Rot. Bonds7

About benzyl 2-(2-aminoacetyl)-3-[(2S)-2-aminopropanoyl]oxybenzoate

benzyl 2-(2-aminoacetyl)-3-[(2S)-2-aminopropanoyl]oxybenzoate (PubChem CID 25021377) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is benzyl 2-(2-aminoacetyl)-3-[(2S)-2-aminopropanoyl]oxybenzoate.

Molecular Properties

Compound Namebenzyl 2-(2-aminoacetyl)-3-[(2S)-2-aminopropanoyl]oxybenzoate
PubChem CID25021377
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Namebenzyl 2-(2-aminoacetyl)-3-[(2S)-2-aminopropanoyl]oxybenzoate
SMILESC[C@H](N)C(=O)Oc1cccc(C(=O)OCc2ccccc2)c1C(=O)CN
InChIInChI=1S/C19H20N2O5/c1-12(21)18(23)26-16-9-5-8-14(17(16)15(22)10-20)19(24)25-11-13-6-3-2-4-7-13/h2-9,12H,10-11,20-21H2,1H3/t12-/m0/s1
InChIKeyLBILHWVWBVFFCN-LBPRGKRZSA-N
XLogP1.44
TPSA121.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-2-aminopropanoate
CID 726858
benzyl 2-(difluoromethoxy)benzoate
CID 55327292
benzyl 2-hydroxy-3-methoxybenzoate
CID 18075523
dibenzyl 3-butylbenzene-1,2-dicarboxylate
CID 23615592
bis(4-methylpentan-2-yl) benzene-1,2-dicarboxylate;dibenzyl benzene-1,2-dicarboxylate
CID 175392349
benzyl 2-(2-methylprop-2-enoyloxy)benzoate;ethane
CID 153361081
(3-phenylmethoxyphenyl) (2S)-2-aminopropanoate
CID 67767154
benzyl 2-[1-[[(2S)-2-aminopropanoyl]amino]-2-oxopropyl]benzoate
CID 91056940
benzyl 2-[2-[(2S)-2-aminopropanoyl]phenyl]-2-hydroxyacetate
CID 70475710
2,3-bis[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy]benzoic acid
CID 54061191
[(2S,3R)-2-amino-3-hydroxybutanoyl] 2-phenylmethoxybenzoate
CID 57196601
benzyl 2-(3-hydroxypropanoyl)benzoate
CID 164827518

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(2-aminoacetyl)-3-[(2S)-2-aminopropanoyl]oxybenzoate?
The IUPAC name of benzyl 2-(2-aminoacetyl)-3-[(2S)-2-aminopropanoyl]oxybenzoate (CID 25021377) is benzyl 2-(2-aminoacetyl)-3-[(2S)-2-aminopropanoyl]oxybenzoate.
What is the SMILES notation for benzyl 2-(2-aminoacetyl)-3-[(2S)-2-aminopropanoyl]oxybenzoate?
The canonical SMILES for benzyl 2-(2-aminoacetyl)-3-[(2S)-2-aminopropanoyl]oxybenzoate is C[C@H](N)C(=O)Oc1cccc(C(=O)OCc2ccccc2)c1C(=O)CN.
What is the InChIKey of benzyl 2-(2-aminoacetyl)-3-[(2S)-2-aminopropanoyl]oxybenzoate?
The InChIKey is LBILHWVWBVFFCN-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-12(21)18(23)26-16-9-5-8-14(17(16)15(22)10-20)19(24)25-11-13-6-3-2-4-7-13/h2-9,12H,10-11,20-21H2,1H3/t12-/m0/s1.
What are the key properties of benzyl 2-(2-aminoacetyl)-3-[(2S)-2-aminopropanoyl]oxybenzoate?
benzyl 2-(2-aminoacetyl)-3-[(2S)-2-aminopropanoyl]oxybenzoate has a molecular weight of 356.38 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(2-aminoacetyl)-3-[(2S)-2-aminopropanoyl]oxybenzoate is sourced from PubChem (CID 25021377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).