benzyl (2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoate

C18H20N2O4 — CID 91977223

IUPACbenzyl (2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoate
SMILESNCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C18H20N2O4/c19-11-17(22)20-16(10-13-6-8-15(21)9-7-13)18(23)24-12-14-4-2-1-3-5-14/h1-9,16,21H,10-12,19H2,(H,20,22)/t16-/m0/s1
InChIKeyAXYBAXHPQMKPMM-INIZCTEOSA-N
MW328.37 g/mol
LogP1.12
Rot. Bonds7

About benzyl (2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoate

benzyl (2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoate (PubChem CID 91977223) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is benzyl (2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoate
PubChem CID91977223
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Namebenzyl (2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoate
SMILESNCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C18H20N2O4/c19-11-17(22)20-16(10-13-6-8-15(21)9-7-13)18(23)24-12-14-4-2-1-3-5-14/h1-9,16,21H,10-12,19H2,(H,20,22)/t16-/m0/s1
InChIKeyAXYBAXHPQMKPMM-INIZCTEOSA-N
XLogP1.12
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride
CID 70603822
benzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 13169996
benzyl (3R)-3-[(2-aminoacetyl)amino]-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate
CID 16735591
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 71379810
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 19751610
benzyl (2S)-2-(decanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 6709913
benzyl 3-(4-hydroxyphenyl)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]propanoate
CID 3678567
benzyl (2S)-2-[[2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]ethyl]carbamoylamino]acetyl]amino]-3-phenylpropanoate
CID 11104238
ethyl 3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanoate
CID 11131238
benzyl (2S)-3-(4-hydroxyphenyl)-2-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoylamino]propanoate
CID 170258051
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid
CID 18490210

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of benzyl (2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoate (CID 91977223) is benzyl (2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for benzyl (2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for benzyl (2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoate is NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoate?
The InChIKey is AXYBAXHPQMKPMM-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20N2O4/c19-11-17(22)20-16(10-13-6-8-15(21)9-7-13)18(23)24-12-14-4-2-1-3-5-14/h1-9,16,21H,10-12,19H2,(H,20,22)/t16-/m0/s1.
What are the key properties of benzyl (2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoate?
benzyl (2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 328.37 g/mol, XLogP of 1.12, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 91977223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).