benzyl (2S)-2,3-diamino-2-phenylpropanoate

C16H18N2O2 — CID 67684832

IUPACbenzyl (2S)-2,3-diamino-2-phenylpropanoate
SMILESNC[C@](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/t16-/m1/s1
InChIKeyPAEVTHGQTJGBGG-MRXNPFEDSA-N
MW270.33 g/mol
LogP1.54
Rot. Bonds5

About benzyl (2S)-2,3-diamino-2-phenylpropanoate

benzyl (2S)-2,3-diamino-2-phenylpropanoate (PubChem CID 67684832) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is benzyl (2S)-2,3-diamino-2-phenylpropanoate.

Molecular Properties

Compound Namebenzyl (2S)-2,3-diamino-2-phenylpropanoate
PubChem CID67684832
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Namebenzyl (2S)-2,3-diamino-2-phenylpropanoate
SMILESNC[C@](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/t16-/m1/s1
InChIKeyPAEVTHGQTJGBGG-MRXNPFEDSA-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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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2,3-diamino-2-phenylpropanoate?
The IUPAC name of benzyl (2S)-2,3-diamino-2-phenylpropanoate (CID 67684832) is benzyl (2S)-2,3-diamino-2-phenylpropanoate.
What is the SMILES notation for benzyl (2S)-2,3-diamino-2-phenylpropanoate?
The canonical SMILES for benzyl (2S)-2,3-diamino-2-phenylpropanoate is NC[C@](N)(C(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl (2S)-2,3-diamino-2-phenylpropanoate?
The InChIKey is PAEVTHGQTJGBGG-MRXNPFEDSA-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/t16-/m1/s1.
What are the key properties of benzyl (2S)-2,3-diamino-2-phenylpropanoate?
benzyl (2S)-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 (2S)-2,3-diamino-2-phenylpropanoate is sourced from PubChem (CID 67684832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).