(2S)-2-[2-(2,4-dihydroxyphenyl)ethylamino]-3-(1H-imidazol-5-yl)propanoic acid

C14H17N3O4 — CID 25226886

IUPAC(2S)-2-[2-(2,4-dihydroxyphenyl)ethylamino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(O)[C@H](Cc1cnc[nH]1)NCCc1ccc(O)cc1O
InChIInChI=1S/C14H17N3O4/c18-11-2-1-9(13(19)6-11)3-4-16-12(14(20)21)5-10-7-15-8-17-10/h1-2,6-8,12,16,18-19H,3-5H2,(H,15,17)(H,20,21)/t12-/m0/s1
InChIKeyMIRSANCSWFEWMS-LBPRGKRZSA-N
MW291.31 g/mol
LogP0.65
Rot. Bonds7

About (2S)-2-[2-(2,4-dihydroxyphenyl)ethylamino]-3-(1H-imidazol-5-yl)propanoic acid

(2S)-2-[2-(2,4-dihydroxyphenyl)ethylamino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 25226886) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is (2S)-2-[2-(2,4-dihydroxyphenyl)ethylamino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(2,4-dihydroxyphenyl)ethylamino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID25226886
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name(2S)-2-[2-(2,4-dihydroxyphenyl)ethylamino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(O)[C@H](Cc1cnc[nH]1)NCCc1ccc(O)cc1O
InChIInChI=1S/C14H17N3O4/c18-11-2-1-9(13(19)6-11)3-4-16-12(14(20)21)5-10-7-15-8-17-10/h1-2,6-8,12,16,18-19H,3-5H2,(H,15,17)(H,20,21)/t12-/m0/s1
InChIKeyMIRSANCSWFEWMS-LBPRGKRZSA-N
XLogP0.65
TPSA118.47 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-hydroxy-4-(trifluoromethyl)phenyl]methylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 167937215
2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 22144096
2-[(4-hydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 43184154
(2R)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 22798985
(2S)-2-[(2-chloroacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 156779892
(2S)-2-(1-carboxyethylamino)-4-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]butanoic acid
CID 134820226
CID 162305209
CID 162305209
(2S)-3-(1H-imidazol-5-yl)-2-[(2-thiophen-3-ylacetyl)amino]propanoic acid
CID 28777527
(2S)-2-[(2-hydroxy-2-methylpropyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 178181329
(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid;hydrochloride
CID 18611837
(2R)-3-(1H-imidazol-5-yl)-2-[[2-(propan-2-ylamino)acetyl]amino]propanoic acid
CID 103870385
CID 71502130
CID 71502130

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(2,4-dihydroxyphenyl)ethylamino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-[2-(2,4-dihydroxyphenyl)ethylamino]-3-(1H-imidazol-5-yl)propanoic acid (CID 25226886) is (2S)-2-[2-(2,4-dihydroxyphenyl)ethylamino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[2-(2,4-dihydroxyphenyl)ethylamino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-[2-(2,4-dihydroxyphenyl)ethylamino]-3-(1H-imidazol-5-yl)propanoic acid is O=C(O)[C@H](Cc1cnc[nH]1)NCCc1ccc(O)cc1O.
What is the InChIKey of (2S)-2-[2-(2,4-dihydroxyphenyl)ethylamino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is MIRSANCSWFEWMS-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17N3O4/c18-11-2-1-9(13(19)6-11)3-4-16-12(14(20)21)5-10-7-15-8-17-10/h1-2,6-8,12,16,18-19H,3-5H2,(H,15,17)(H,20,21)/t12-/m0/s1.
What are the key properties of (2S)-2-[2-(2,4-dihydroxyphenyl)ethylamino]-3-(1H-imidazol-5-yl)propanoic acid?
(2S)-2-[2-(2,4-dihydroxyphenyl)ethylamino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 291.31 g/mol, XLogP of 0.65, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(2,4-dihydroxyphenyl)ethylamino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 25226886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).