(3S)-3-(1-methylimidazol-2-yl)-3-[4-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethoxy)phenyl]propanoic acid

C21H24N4O3 — CID 59218456

IUPAC(3S)-3-(1-methylimidazol-2-yl)-3-[4-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethoxy)phenyl]propanoic acid
SMILESCn1ccnc1[C@@H](CC(=O)O)c1ccc(OCc2nc3c([nH]2)CCCC3)cc1
InChIInChI=1S/C21H24N4O3/c1-25-11-10-22-21(25)16(12-20(26)27)14-6-8-15(9-7-14)28-13-19-23-17-4-2-3-5-18(17)24-19/h6-11,16H,2-5,12-13H2,1H3,(H,23,24)(H,26,27)/t16-/m0/s1
InChIKeyVCBRYUXVISKPCH-INIZCTEOSA-N
MW380.45 g/mol
LogP3.21
Rot. Bonds7

About (3S)-3-(1-methylimidazol-2-yl)-3-[4-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethoxy)phenyl]propanoic acid

(3S)-3-(1-methylimidazol-2-yl)-3-[4-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethoxy)phenyl]propanoic acid (PubChem CID 59218456) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is (3S)-3-(1-methylimidazol-2-yl)-3-[4-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(1-methylimidazol-2-yl)-3-[4-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethoxy)phenyl]propanoic acid
PubChem CID59218456
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name(3S)-3-(1-methylimidazol-2-yl)-3-[4-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethoxy)phenyl]propanoic acid
SMILESCn1ccnc1[C@@H](CC(=O)O)c1ccc(OCc2nc3c([nH]2)CCCC3)cc1
InChIInChI=1S/C21H24N4O3/c1-25-11-10-22-21(25)16(12-20(26)27)14-6-8-15(9-7-14)28-13-19-23-17-4-2-3-5-18(17)24-19/h6-11,16H,2-5,12-13H2,1H3,(H,23,24)(H,26,27)/t16-/m0/s1
InChIKeyVCBRYUXVISKPCH-INIZCTEOSA-N
XLogP3.21
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1-methylimidazol-2-yl)-3-[4-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethoxy)phenyl]propanoic acid?
The IUPAC name of (3S)-3-(1-methylimidazol-2-yl)-3-[4-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethoxy)phenyl]propanoic acid (CID 59218456) is (3S)-3-(1-methylimidazol-2-yl)-3-[4-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethoxy)phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-(1-methylimidazol-2-yl)-3-[4-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethoxy)phenyl]propanoic acid?
The canonical SMILES for (3S)-3-(1-methylimidazol-2-yl)-3-[4-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethoxy)phenyl]propanoic acid is Cn1ccnc1[C@@H](CC(=O)O)c1ccc(OCc2nc3c([nH]2)CCCC3)cc1.
What is the InChIKey of (3S)-3-(1-methylimidazol-2-yl)-3-[4-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethoxy)phenyl]propanoic acid?
The InChIKey is VCBRYUXVISKPCH-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-25-11-10-22-21(25)16(12-20(26)27)14-6-8-15(9-7-14)28-13-19-23-17-4-2-3-5-18(17)24-19/h6-11,16H,2-5,12-13H2,1H3,(H,23,24)(H,26,27)/t16-/m0/s1.
What are the key properties of (3S)-3-(1-methylimidazol-2-yl)-3-[4-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethoxy)phenyl]propanoic acid?
(3S)-3-(1-methylimidazol-2-yl)-3-[4-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethoxy)phenyl]propanoic acid has a molecular weight of 380.45 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1-methylimidazol-2-yl)-3-[4-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethoxy)phenyl]propanoic acid is sourced from PubChem (CID 59218456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).