benzyl (2S)-3-(3,4-dihydroxyphenyl)-2-(phenacylamino)propanoate

C24H23NO5 — CID 121288716

IUPACbenzyl (2S)-3-(3,4-dihydroxyphenyl)-2-(phenacylamino)propanoate
SMILESO=C(CN[C@@H](Cc1ccc(O)c(O)c1)C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C24H23NO5/c26-21-12-11-18(14-22(21)27)13-20(24(29)30-16-17-7-3-1-4-8-17)25-15-23(28)19-9-5-2-6-10-19/h1-12,14,20,25-27H,13,15-16H2/t20-/m0/s1
InChIKeyLBKZIAKPDQOJDG-FQEVSTJZSA-N
MW405.45 g/mol
LogP3.22
Rot. Bonds9

About benzyl (2S)-3-(3,4-dihydroxyphenyl)-2-(phenacylamino)propanoate

benzyl (2S)-3-(3,4-dihydroxyphenyl)-2-(phenacylamino)propanoate (PubChem CID 121288716) has the molecular formula C24H23NO5 and a molecular weight of 405.45 g/mol. Its IUPAC name is benzyl (2S)-3-(3,4-dihydroxyphenyl)-2-(phenacylamino)propanoate.

Molecular Properties

Compound Namebenzyl (2S)-3-(3,4-dihydroxyphenyl)-2-(phenacylamino)propanoate
PubChem CID121288716
Molecular FormulaC24H23NO5
Molecular Weight405.45 g/mol
Exact Mass405.16
IUPAC Namebenzyl (2S)-3-(3,4-dihydroxyphenyl)-2-(phenacylamino)propanoate
SMILESO=C(CN[C@@H](Cc1ccc(O)c(O)c1)C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C24H23NO5/c26-21-12-11-18(14-22(21)27)13-20(24(29)30-16-17-7-3-1-4-8-17)25-15-23(28)19-9-5-2-6-10-19/h1-12,14,20,25-27H,13,15-16H2/t20-/m0/s1
InChIKeyLBKZIAKPDQOJDG-FQEVSTJZSA-N
XLogP3.22
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.22
H-Bond Donors ≤ 53
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

CID 157392557
CID 157392557
ethyl 3-(3,4-dihydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 14562832
benzyl 2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]acetate
CID 54038783
benzyl (2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 91977223
benzyl (2S)-2-[[(Z)-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate
CID 101163774
3-(3,4-dihydroxyphenyl)-2-(hydroxymethylamino)propanoic acid;hydrochloride
CID 70443121
benzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 13169996
benzyl (2S)-3-(4-hydroxyphenyl)-2-(tritylamino)propanoate
CID 139081333
benzyl (2R)-2-[(3-methyl-2-methylidenebutyl)amino]-3-phenylpropanoate
CID 132989949
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-phenylpropanoate
CID 22788087
benzyl 2-(3,4-dihydroxyphenyl)acetate
CID 155541666
(2S)-3-(3,4-dihydroxyphenyl)-2-(ethylamino)propanoic acid
CID 154050999

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-(3,4-dihydroxyphenyl)-2-(phenacylamino)propanoate?
The IUPAC name of benzyl (2S)-3-(3,4-dihydroxyphenyl)-2-(phenacylamino)propanoate (CID 121288716) is benzyl (2S)-3-(3,4-dihydroxyphenyl)-2-(phenacylamino)propanoate.
What is the SMILES notation for benzyl (2S)-3-(3,4-dihydroxyphenyl)-2-(phenacylamino)propanoate?
The canonical SMILES for benzyl (2S)-3-(3,4-dihydroxyphenyl)-2-(phenacylamino)propanoate is O=C(CN[C@@H](Cc1ccc(O)c(O)c1)C(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl (2S)-3-(3,4-dihydroxyphenyl)-2-(phenacylamino)propanoate?
The InChIKey is LBKZIAKPDQOJDG-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H23NO5/c26-21-12-11-18(14-22(21)27)13-20(24(29)30-16-17-7-3-1-4-8-17)25-15-23(28)19-9-5-2-6-10-19/h1-12,14,20,25-27H,13,15-16H2/t20-/m0/s1.
What are the key properties of benzyl (2S)-3-(3,4-dihydroxyphenyl)-2-(phenacylamino)propanoate?
benzyl (2S)-3-(3,4-dihydroxyphenyl)-2-(phenacylamino)propanoate has a molecular weight of 405.45 g/mol, XLogP of 3.22, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-3-(3,4-dihydroxyphenyl)-2-(phenacylamino)propanoate is sourced from PubChem (CID 121288716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).