benzyl 2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]acetate

C18H20N2O5 — CID 54038783

IUPACbenzyl 2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]acetate
SMILESN[C@@H](Cc1ccc(O)c(O)c1)C(=O)NCC(=O)OCc1ccccc1
InChIInChI=1S/C18H20N2O5/c19-14(8-13-6-7-15(21)16(22)9-13)18(24)20-10-17(23)25-11-12-4-2-1-3-5-12/h1-7,9,14,21-22H,8,10-11,19H2,(H,20,24)/t14-/m0/s1
InChIKeyLKVSYVCWDJWLIS-AWEZNQCLSA-N
MW344.37 g/mol
LogP0.83
Rot. Bonds7

About benzyl 2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]acetate

benzyl 2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]acetate (PubChem CID 54038783) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is benzyl 2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]acetate
PubChem CID54038783
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Namebenzyl 2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]acetate
SMILESN[C@@H](Cc1ccc(O)c(O)c1)C(=O)NCC(=O)OCc1ccccc1
InChIInChI=1S/C18H20N2O5/c19-14(8-13-6-7-15(21)16(22)9-13)18(24)20-10-17(23)25-11-12-4-2-1-3-5-12/h1-7,9,14,21-22H,8,10-11,19H2,(H,20,24)/t14-/m0/s1
InChIKeyLKVSYVCWDJWLIS-AWEZNQCLSA-N
XLogP0.83
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetate
CID 175827352
benzyl 2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]acetate
CID 14216015
benzyl 2-(3,4-dihydroxyphenyl)acetate
CID 155541666
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-phenylpropanoate
CID 22788087
(2S)-2-amino-N-(2-bromoprop-2-enyl)-3-(3,4-dihydroxyphenyl)propanamide
CID 113465062
benzyl 2-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetate
CID 159493604
methyl 2-[(2-amino-3-phenylpropanoyl)amino]acetate;hydrochloride
CID 70536433
methyl 2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetate;hydrochloride
CID 13131506
benzyl 3-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoate;hydrochloride
CID 69462227
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrochloride
CID 66974739
tris((2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid);cerium
CID 163286860
CID 175932180
CID 175932180

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]acetate?
The IUPAC name of benzyl 2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]acetate (CID 54038783) is benzyl 2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]acetate.
What is the SMILES notation for benzyl 2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]acetate?
The canonical SMILES for benzyl 2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]acetate is N[C@@H](Cc1ccc(O)c(O)c1)C(=O)NCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]acetate?
The InChIKey is LKVSYVCWDJWLIS-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20N2O5/c19-14(8-13-6-7-15(21)16(22)9-13)18(24)20-10-17(23)25-11-12-4-2-1-3-5-12/h1-7,9,14,21-22H,8,10-11,19H2,(H,20,24)/t14-/m0/s1.
What are the key properties of benzyl 2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]acetate?
benzyl 2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]acetate has a molecular weight of 344.37 g/mol, XLogP of 0.83, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]acetate is sourced from PubChem (CID 54038783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).