(E)-3-[2-[(1S)-1-(propan-2-ylamino)ethyl]-3H-benzimidazol-5-yl]prop-2-enoic acid

C15H19N3O2 — CID 58745664

IUPAC(E)-3-[2-[(1S)-1-(propan-2-ylamino)ethyl]-3H-benzimidazol-5-yl]prop-2-enoic acid
SMILESCC(C)N[C@@H](C)c1nc2ccc(/C=C/C(=O)O)cc2[nH]1
InChIInChI=1S/C15H19N3O2/c1-9(2)16-10(3)15-17-12-6-4-11(5-7-14(19)20)8-13(12)18-15/h4-10,16H,1-3H3,(H,17,18)(H,19,20)/b7-5+/t10-/m0/s1
InChIKeyXXLUGGAXMHOANR-STUBTGCMSA-N
MW273.34 g/mol
LogP2.72
Rot. Bonds5

About (E)-3-[2-[(1S)-1-(propan-2-ylamino)ethyl]-3H-benzimidazol-5-yl]prop-2-enoic acid

(E)-3-[2-[(1S)-1-(propan-2-ylamino)ethyl]-3H-benzimidazol-5-yl]prop-2-enoic acid (PubChem CID 58745664) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is (E)-3-[2-[(1S)-1-(propan-2-ylamino)ethyl]-3H-benzimidazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[(1S)-1-(propan-2-ylamino)ethyl]-3H-benzimidazol-5-yl]prop-2-enoic acid
PubChem CID58745664
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name(E)-3-[2-[(1S)-1-(propan-2-ylamino)ethyl]-3H-benzimidazol-5-yl]prop-2-enoic acid
SMILESCC(C)N[C@@H](C)c1nc2ccc(/C=C/C(=O)O)cc2[nH]1
InChIInChI=1S/C15H19N3O2/c1-9(2)16-10(3)15-17-12-6-4-11(5-7-14(19)20)8-13(12)18-15/h4-10,16H,1-3H3,(H,17,18)(H,19,20)/b7-5+/t10-/m0/s1
InChIKeyXXLUGGAXMHOANR-STUBTGCMSA-N
XLogP2.72
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-methyl-3H-benzimidazol-5-yl)prop-2-enoic acid
CID 59470779
(E)-3-(2-phenyl-3H-benzimidazol-5-yl)prop-2-enoic acid
CID 82501426
(E)-3-[2-(1-ethenylcyclobutyl)-3H-benzimidazol-5-yl]prop-2-enoic acid
CID 143227745
methyl 3-(2-methyl-3H-benzimidazol-5-yl)prop-2-enoate
CID 169479121
2-[1-(1H-benzimidazol-2-yl)ethylamino]propanoic acid
CID 66173148
3-(2-methoxycarbonyl-1H-indol-6-yl)prop-2-enoic acid
CID 169461056
6-(2-carboxyethenyl)-1H-indole-2-carboxylic acid
CID 169460952
tert-butyl N-[1-(6-methyl-1H-benzimidazol-2-yl)ethyl]carbamate
CID 69315401
2-propan-2-yl-3H-benzimidazole-5-carboxylic acid;hydrochloride
CID 17368247
N-[1-(1H-benzimidazol-2-yl)ethyl]acetamide
CID 3149717
2-[(1R)-1-hydroxyethyl]-3H-benzimidazole-5-carboxylic acid
CID 832002
(E)-3-[4-(propan-2-ylamino)phenyl]prop-2-enoic acid
CID 58866210

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(1S)-1-(propan-2-ylamino)ethyl]-3H-benzimidazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[(1S)-1-(propan-2-ylamino)ethyl]-3H-benzimidazol-5-yl]prop-2-enoic acid (CID 58745664) is (E)-3-[2-[(1S)-1-(propan-2-ylamino)ethyl]-3H-benzimidazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[(1S)-1-(propan-2-ylamino)ethyl]-3H-benzimidazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[(1S)-1-(propan-2-ylamino)ethyl]-3H-benzimidazol-5-yl]prop-2-enoic acid is CC(C)N[C@@H](C)c1nc2ccc(/C=C/C(=O)O)cc2[nH]1.
What is the InChIKey of (E)-3-[2-[(1S)-1-(propan-2-ylamino)ethyl]-3H-benzimidazol-5-yl]prop-2-enoic acid?
The InChIKey is XXLUGGAXMHOANR-STUBTGCMSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-9(2)16-10(3)15-17-12-6-4-11(5-7-14(19)20)8-13(12)18-15/h4-10,16H,1-3H3,(H,17,18)(H,19,20)/b7-5+/t10-/m0/s1.
What are the key properties of (E)-3-[2-[(1S)-1-(propan-2-ylamino)ethyl]-3H-benzimidazol-5-yl]prop-2-enoic acid?
(E)-3-[2-[(1S)-1-(propan-2-ylamino)ethyl]-3H-benzimidazol-5-yl]prop-2-enoic acid has a molecular weight of 273.34 g/mol, XLogP of 2.72, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(1S)-1-(propan-2-ylamino)ethyl]-3H-benzimidazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 58745664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).