benzyl 2,3-diamino-2-phenylpropanoate

C16H18N2O2 — CID 57017654

IUPACbenzyl 2,3-diamino-2-phenylpropanoate
SMILESNCC(N)(C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C16H18N2O2/c17-12-16(18,14-9-5-2-6-10-14)15(19)20-11-13-7-3-1-4-8-13/h1-10H,11-12,17-18H2
InChIKeyPAEVTHGQTJGBGG-UHFFFAOYSA-N
MW270.33 g/mol
LogP1.54
Rot. Bonds5

About benzyl 2,3-diamino-2-phenylpropanoate

benzyl 2,3-diamino-2-phenylpropanoate (PubChem CID 57017654) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is benzyl 2,3-diamino-2-phenylpropanoate.

Molecular Properties

Compound Namebenzyl 2,3-diamino-2-phenylpropanoate
PubChem CID57017654
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Namebenzyl 2,3-diamino-2-phenylpropanoate
SMILESNCC(N)(C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C16H18N2O2/c17-12-16(18,14-9-5-2-6-10-14)15(19)20-11-13-7-3-1-4-8-13/h1-10H,11-12,17-18H2
InChIKeyPAEVTHGQTJGBGG-UHFFFAOYSA-N
XLogP1.54
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2,3-diamino-2-phenylpropanoate
CID 174452427
benzyl 2-amino-2-phenylpropanoate
CID 54322564
benzyl 2,2,3,3-tetrafluoro-3-phenylpropanoate
CID 118000580
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
benzyl (2S)-2-hydroxy-2-phenylbutanoate
CID 155930279
benzyl 3-amino-2-iodo-2-methylpropanoate
CID 146339720
benzyl (3S)-3-amino-2-oxo-3-phenylpentanoate
CID 174345690
benzyl (2S)-2-amino-2-methylbutanoate
CID 15660566
tribenzyl 2-aminopropane-1,2,3-tricarboxylate
CID 44511346
dibenzyl 2-phenyl-2-prop-2-enylpropanedioate
CID 171777576
benzyl 2-hydroxy-3-nitro-2-phenylpropanoate
CID 162413901
acetic acid;benzyl 2,2,2-trifluoroacetate
CID 157158802

Frequently Asked Questions

What is the IUPAC name of benzyl 2,3-diamino-2-phenylpropanoate?
The IUPAC name of benzyl 2,3-diamino-2-phenylpropanoate (CID 57017654) is benzyl 2,3-diamino-2-phenylpropanoate.
What is the SMILES notation for benzyl 2,3-diamino-2-phenylpropanoate?
The canonical SMILES for benzyl 2,3-diamino-2-phenylpropanoate is NCC(N)(C(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl 2,3-diamino-2-phenylpropanoate?
The InChIKey is PAEVTHGQTJGBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c17-12-16(18,14-9-5-2-6-10-14)15(19)20-11-13-7-3-1-4-8-13/h1-10H,11-12,17-18H2.
What are the key properties of benzyl 2,3-diamino-2-phenylpropanoate?
benzyl 2,3-diamino-2-phenylpropanoate has a molecular weight of 270.33 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,3-diamino-2-phenylpropanoate is sourced from PubChem (CID 57017654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).