benzyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-3-phenylpropanoate

C19H22N2O4 — CID 129012242

IUPACbenzyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-3-phenylpropanoate
SMILESNC[C@H](O)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C19H22N2O4/c20-12-17(22)18(23)21-16(11-14-7-3-1-4-8-14)19(24)25-13-15-9-5-2-6-10-15/h1-10,16-17,22H,11-13,20H2,(H,21,23)/t16-,17-/m0/s1
InChIKeyOXGQESMBHLWONS-IRXDYDNUSA-N
MW342.40 g/mol
LogP0.78
Rot. Bonds8

About benzyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-3-phenylpropanoate

benzyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-3-phenylpropanoate (PubChem CID 129012242) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-3-phenylpropanoate
PubChem CID129012242
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Namebenzyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-3-phenylpropanoate
SMILESNC[C@H](O)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C19H22N2O4/c20-12-17(22)18(23)21-16(11-14-7-3-1-4-8-14)19(24)25-13-15-9-5-2-6-10-15/h1-10,16-17,22H,11-13,20H2,(H,21,23)/t16-,17-/m0/s1
InChIKeyOXGQESMBHLWONS-IRXDYDNUSA-N
XLogP0.78
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-3-phenylpropanoate?
The IUPAC name of benzyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-3-phenylpropanoate (CID 129012242) is benzyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for benzyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-3-phenylpropanoate is NC[C@H](O)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-3-phenylpropanoate?
The InChIKey is OXGQESMBHLWONS-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H22N2O4/c20-12-17(22)18(23)21-16(11-14-7-3-1-4-8-14)19(24)25-13-15-9-5-2-6-10-15/h1-10,16-17,22H,11-13,20H2,(H,21,23)/t16-,17-/m0/s1.
What are the key properties of benzyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-3-phenylpropanoate?
benzyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-3-phenylpropanoate has a molecular weight of 342.40 g/mol, XLogP of 0.78, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 129012242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).