3-(1H-imidazol-5-yl)-2-[naphthalen-2-yl(pyrimidin-2-yl)amino]propanoic acid

C20H17N5O2 — CID 91177185

IUPAC3-(1H-imidazol-5-yl)-2-[naphthalen-2-yl(pyrimidin-2-yl)amino]propanoic acid
SMILESO=C(O)C(Cc1cnc[nH]1)N(c1ccc2ccccc2c1)c1ncccn1
InChIInChI=1S/C20H17N5O2/c26-19(27)18(11-16-12-21-13-24-16)25(20-22-8-3-9-23-20)17-7-6-14-4-1-2-5-15(14)10-17/h1-10,12-13,18H,11H2,(H,21,24)(H,26,27)
InChIKeyXHJBOXKTGDRRMB-UHFFFAOYSA-N
MW359.39 g/mol
LogP3.19
Rot. Bonds6

About 3-(1H-imidazol-5-yl)-2-[naphthalen-2-yl(pyrimidin-2-yl)amino]propanoic acid

3-(1H-imidazol-5-yl)-2-[naphthalen-2-yl(pyrimidin-2-yl)amino]propanoic acid (PubChem CID 91177185) has the molecular formula C20H17N5O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)-2-[naphthalen-2-yl(pyrimidin-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)-2-[naphthalen-2-yl(pyrimidin-2-yl)amino]propanoic acid
PubChem CID91177185
Molecular FormulaC20H17N5O2
Molecular Weight359.39 g/mol
Exact Mass359.14
IUPAC Name3-(1H-imidazol-5-yl)-2-[naphthalen-2-yl(pyrimidin-2-yl)amino]propanoic acid
SMILESO=C(O)C(Cc1cnc[nH]1)N(c1ccc2ccccc2c1)c1ncccn1
InChIInChI=1S/C20H17N5O2/c26-19(27)18(11-16-12-21-13-24-16)25(20-22-8-3-9-23-20)17-7-6-14-4-1-2-5-15(14)10-17/h1-10,12-13,18H,11H2,(H,21,24)(H,26,27)
InChIKeyXHJBOXKTGDRRMB-UHFFFAOYSA-N
XLogP3.19
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(1H-imidazol-5-yl)-2-[naphthalen-2-yl(pyrimidin-2-yl)amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[fluoro(methyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 88514464
[(2S)-3-(1H-imidazol-5-yl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]azanium
CID 7015308
(2S)-2-amino-3-(1H-imidazol-5-yl)-N-naphthalen-2-ylpropanamide
CID 688489
(2S)-2-[acetyl(amino)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 173270920
(2S)-2-[bis(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 56924153
(2S)-3-(1H-imidazol-5-yl)-2-[methyl(2-oxopropanoyl)amino]propanoic acid
CID 66780464
[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]azanium
CID 86580368
3-(1H-imidazol-5-yl)-2-[[2-(3-methyl-2-pyridinyl)acetyl]amino]propanoic acid
CID 107864180
(2S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 21129682
2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-(1H-imidazol-5-yl)propanoic acid
CID 60998121
2-[[2-[[3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-(naphthalen-2-ylmethyl)amino]acetic acid
CID 67411077
N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyridine-2-carboxamide
CID 164773846

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)-2-[naphthalen-2-yl(pyrimidin-2-yl)amino]propanoic acid?
The IUPAC name of 3-(1H-imidazol-5-yl)-2-[naphthalen-2-yl(pyrimidin-2-yl)amino]propanoic acid (CID 91177185) is 3-(1H-imidazol-5-yl)-2-[naphthalen-2-yl(pyrimidin-2-yl)amino]propanoic acid.
What is the SMILES notation for 3-(1H-imidazol-5-yl)-2-[naphthalen-2-yl(pyrimidin-2-yl)amino]propanoic acid?
The canonical SMILES for 3-(1H-imidazol-5-yl)-2-[naphthalen-2-yl(pyrimidin-2-yl)amino]propanoic acid is O=C(O)C(Cc1cnc[nH]1)N(c1ccc2ccccc2c1)c1ncccn1.
What is the InChIKey of 3-(1H-imidazol-5-yl)-2-[naphthalen-2-yl(pyrimidin-2-yl)amino]propanoic acid?
The InChIKey is XHJBOXKTGDRRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2/c26-19(27)18(11-16-12-21-13-24-16)25(20-22-8-3-9-23-20)17-7-6-14-4-1-2-5-15(14)10-17/h1-10,12-13,18H,11H2,(H,21,24)(H,26,27).
What are the key properties of 3-(1H-imidazol-5-yl)-2-[naphthalen-2-yl(pyrimidin-2-yl)amino]propanoic acid?
3-(1H-imidazol-5-yl)-2-[naphthalen-2-yl(pyrimidin-2-yl)amino]propanoic acid has a molecular weight of 359.39 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-yl)-2-[naphthalen-2-yl(pyrimidin-2-yl)amino]propanoic acid is sourced from PubChem (CID 91177185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).