3-amino-4-(methylamino)-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoic acid

C12H16N4O3 — CID 116957926

IUPAC3-amino-4-(methylamino)-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoic acid
SMILESCNC(c1ccc2[nH]c(=O)[nH]c2c1)C(N)CC(=O)O
InChIInChI=1S/C12H16N4O3/c1-14-11(7(13)5-10(17)18)6-2-3-8-9(4-6)16-12(19)15-8/h2-4,7,11,14H,5,13H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyLWVMOBWDAAGNKW-UHFFFAOYSA-N
MW264.29 g/mol
LogP-0.08
Rot. Bonds5

About 3-amino-4-(methylamino)-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoic acid

3-amino-4-(methylamino)-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoic acid (PubChem CID 116957926) has the molecular formula C12H16N4O3 and a molecular weight of 264.29 g/mol. Its IUPAC name is 3-amino-4-(methylamino)-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoic acid.

Molecular Properties

Compound Name3-amino-4-(methylamino)-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoic acid
PubChem CID116957926
Molecular FormulaC12H16N4O3
Molecular Weight264.29 g/mol
Exact Mass264.12
IUPAC Name3-amino-4-(methylamino)-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoic acid
SMILESCNC(c1ccc2[nH]c(=O)[nH]c2c1)C(N)CC(=O)O
InChIInChI=1S/C12H16N4O3/c1-14-11(7(13)5-10(17)18)6-2-3-8-9(4-6)16-12(19)15-8/h2-4,7,11,14H,5,13H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyLWVMOBWDAAGNKW-UHFFFAOYSA-N
XLogP-0.08
TPSA124.00 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 5-0.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pentanoic acid
CID 82118893
5-amino-3,3-dimethyl-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pentanoic acid
CID 62933664
5-[2-cyclopropyl-1-(methylamino)propyl]-1,3-dihydrobenzimidazol-2-one
CID 83153990
3-amino-4-(methylamino)-4-(4-propan-2-yloxyphenyl)butanoic acid
CID 116957906
6-amino-6-(2-oxo-1,3-dihydrobenzimidazol-5-yl)hexanoic acid
CID 43446952
4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pentanoic acid
CID 115420745
5-(diaminomethyl)-1,3-dihydrobenzimidazol-2-one
CID 116939209
5-(1-amino-2-hydroxyethyl)-1,3-dihydrobenzimidazol-2-one
CID 83530993
5-[1-hydroxy-2-(methylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 20613953
5-[1-(dimethylamino)-3-oxobutyl]-1,3-dihydrobenzimidazol-2-one
CID 116910558
5-amino-3-methyl-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pentanamide
CID 62935017
(2R)-2-amino-N-[1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]pentanamide
CID 103794953

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(methylamino)-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoic acid?
The IUPAC name of 3-amino-4-(methylamino)-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoic acid (CID 116957926) is 3-amino-4-(methylamino)-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoic acid.
What is the SMILES notation for 3-amino-4-(methylamino)-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoic acid?
The canonical SMILES for 3-amino-4-(methylamino)-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoic acid is CNC(c1ccc2[nH]c(=O)[nH]c2c1)C(N)CC(=O)O.
What is the InChIKey of 3-amino-4-(methylamino)-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoic acid?
The InChIKey is LWVMOBWDAAGNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-14-11(7(13)5-10(17)18)6-2-3-8-9(4-6)16-12(19)15-8/h2-4,7,11,14H,5,13H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3-amino-4-(methylamino)-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoic acid?
3-amino-4-(methylamino)-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoic acid has a molecular weight of 264.29 g/mol, XLogP of -0.08, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(methylamino)-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoic acid is sourced from PubChem (CID 116957926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).