(3R)-3-[(1-ethylbenzimidazol-2-yl)methylamino]-3-thiophen-3-ylpropanoic acid

C17H19N3O2S — CID 99796637

IUPAC(3R)-3-[(1-ethylbenzimidazol-2-yl)methylamino]-3-thiophen-3-ylpropanoic acid
SMILESCCn1c(CN[C@H](CC(=O)O)c2ccsc2)nc2ccccc21
InChIInChI=1S/C17H19N3O2S/c1-2-20-15-6-4-3-5-13(15)19-16(20)10-18-14(9-17(21)22)12-7-8-23-11-12/h3-8,11,14,18H,2,9-10H2,1H3,(H,21,22)/t14-/m1/s1
InChIKeyJTBCCKCLQUBNFV-CQSZACIVSA-N
MW329.43 g/mol
LogP3.42
Rot. Bonds7

About (3R)-3-[(1-ethylbenzimidazol-2-yl)methylamino]-3-thiophen-3-ylpropanoic acid

(3R)-3-[(1-ethylbenzimidazol-2-yl)methylamino]-3-thiophen-3-ylpropanoic acid (PubChem CID 99796637) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is (3R)-3-[(1-ethylbenzimidazol-2-yl)methylamino]-3-thiophen-3-ylpropanoic acid.

Molecular Properties

Compound Name(3R)-3-[(1-ethylbenzimidazol-2-yl)methylamino]-3-thiophen-3-ylpropanoic acid
PubChem CID99796637
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name(3R)-3-[(1-ethylbenzimidazol-2-yl)methylamino]-3-thiophen-3-ylpropanoic acid
SMILESCCn1c(CN[C@H](CC(=O)O)c2ccsc2)nc2ccccc21
InChIInChI=1S/C17H19N3O2S/c1-2-20-15-6-4-3-5-13(15)19-16(20)10-18-14(9-17(21)22)12-7-8-23-11-12/h3-8,11,14,18H,2,9-10H2,1H3,(H,21,22)/t14-/m1/s1
InChIKeyJTBCCKCLQUBNFV-CQSZACIVSA-N
XLogP3.42
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1-ethylbenzimidazol-2-yl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 61221729
N-[3-[(1-ethylbenzimidazol-2-yl)methylamino]-3-oxopropyl]thiophene-3-carboxamide
CID 18116720
methyl (2S)-2-[(1-ethylbenzimidazol-2-yl)methylamino]propanoate
CID 61151100
N-methyl-2-(1-propylbenzimidazol-2-yl)-1-thiophen-3-ylethanamine
CID 79756302
(2S)-2-[(1-ethylbenzimidazol-2-yl)methylamino]butan-1-ol
CID 93450480
N-[(1-ethylbenzimidazol-2-yl)methyl]-2-methyl-2-phenylpropanamide
CID 47012383
3-[(1-ethylbenzimidazol-2-yl)methylamino]butan-1-ol
CID 78998124
3-ethyl-N-[(1-ethylbenzimidazol-2-yl)methyl]pentan-2-amine
CID 63842235
N-[(1-ethylbenzimidazol-2-yl)methyl]cyclopropanecarboxamide
CID 16969775
N-[(1-ethylbenzimidazol-2-yl)methyl]-2-phenyl-2-phenylsulfanylacetamide
CID 55429806
N-[(1-ethylbenzimidazol-2-yl)methyl]-5-methylhexan-2-amine
CID 61020511
2-[(1-ethylbenzimidazol-2-yl)methylamino]-N-methylacetamide
CID 60673139

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(1-ethylbenzimidazol-2-yl)methylamino]-3-thiophen-3-ylpropanoic acid?
The IUPAC name of (3R)-3-[(1-ethylbenzimidazol-2-yl)methylamino]-3-thiophen-3-ylpropanoic acid (CID 99796637) is (3R)-3-[(1-ethylbenzimidazol-2-yl)methylamino]-3-thiophen-3-ylpropanoic acid.
What is the SMILES notation for (3R)-3-[(1-ethylbenzimidazol-2-yl)methylamino]-3-thiophen-3-ylpropanoic acid?
The canonical SMILES for (3R)-3-[(1-ethylbenzimidazol-2-yl)methylamino]-3-thiophen-3-ylpropanoic acid is CCn1c(CN[C@H](CC(=O)O)c2ccsc2)nc2ccccc21.
What is the InChIKey of (3R)-3-[(1-ethylbenzimidazol-2-yl)methylamino]-3-thiophen-3-ylpropanoic acid?
The InChIKey is JTBCCKCLQUBNFV-CQSZACIVSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-2-20-15-6-4-3-5-13(15)19-16(20)10-18-14(9-17(21)22)12-7-8-23-11-12/h3-8,11,14,18H,2,9-10H2,1H3,(H,21,22)/t14-/m1/s1.
What are the key properties of (3R)-3-[(1-ethylbenzimidazol-2-yl)methylamino]-3-thiophen-3-ylpropanoic acid?
(3R)-3-[(1-ethylbenzimidazol-2-yl)methylamino]-3-thiophen-3-ylpropanoic acid has a molecular weight of 329.43 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(1-ethylbenzimidazol-2-yl)methylamino]-3-thiophen-3-ylpropanoic acid is sourced from PubChem (CID 99796637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).