azanium 2-(1H-benzimidazol-2-ylsulfanyl)-4-oxo-4-(propan-2-ylamino)butanoate

C14H20N4O3S — CID 70410966

IUPACazanium 2-(1H-benzimidazol-2-ylsulfanyl)-4-oxo-4-(propan-2-ylamino)butanoate
SMILESCC(C)NC(=O)CC(Sc1nc2ccccc2[nH]1)C(=O)[O-].[NH4+]
InChIInChI=1S/C14H17N3O3S.H3N/c1-8(2)15-12(18)7-11(13(19)20)21-14-16-9-5-3-4-6-10(9)17-14;/h3-6,8,11H,7H2,1-2H3,(H,15,18)(H,16,17)(H,19,20);1H3
InChIKeyVQFDTLZZDDIOHT-UHFFFAOYSA-N
MW324.41 g/mol
LogP1.06
Rot. Bonds6

About azanium 2-(1H-benzimidazol-2-ylsulfanyl)-4-oxo-4-(propan-2-ylamino)butanoate

azanium 2-(1H-benzimidazol-2-ylsulfanyl)-4-oxo-4-(propan-2-ylamino)butanoate (PubChem CID 70410966) has the molecular formula C14H20N4O3S and a molecular weight of 324.41 g/mol. Its IUPAC name is azanium 2-(1H-benzimidazol-2-ylsulfanyl)-4-oxo-4-(propan-2-ylamino)butanoate.

Molecular Properties

Compound Nameazanium 2-(1H-benzimidazol-2-ylsulfanyl)-4-oxo-4-(propan-2-ylamino)butanoate
PubChem CID70410966
Molecular FormulaC14H20N4O3S
Molecular Weight324.41 g/mol
Exact Mass324.13
IUPAC Nameazanium 2-(1H-benzimidazol-2-ylsulfanyl)-4-oxo-4-(propan-2-ylamino)butanoate
SMILESCC(C)NC(=O)CC(Sc1nc2ccccc2[nH]1)C(=O)[O-].[NH4+]
InChIInChI=1S/C14H17N3O3S.H3N/c1-8(2)15-12(18)7-11(13(19)20)21-14-16-9-5-3-4-6-10(9)17-14;/h3-6,8,11H,7H2,1-2H3,(H,15,18)(H,16,17)(H,19,20);1H3
InChIKeyVQFDTLZZDDIOHT-UHFFFAOYSA-N
XLogP1.06
TPSA134.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
CID 591299
3-amino-2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
CID 64695466
2-(1H-benzimidazol-2-ylsulfanyl)-3-phenylpropanoic acid
CID 16649578
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-3-phenylpropanoic acid
CID 42066690
4-(1H-benzimidazol-2-ylsulfanyl)-2,2-dimethylpentanedioic acid
CID 18967189
3-(1H-benzimidazol-2-ylamino)-N-propan-2-ylpropanamide
CID 113341898
2-(1H-benzimidazol-2-ylsulfanyl)-3-methylbutanehydrazide
CID 63581693
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-cyclopentylpropanamide
CID 2627561
2-(1H-benzimidazol-2-ylsulfanyl)-N-[[(2S)-butan-2-yl]carbamoyl]acetamide
CID 7756214
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]benzamide
CID 39683302
3-(1H-benzimidazol-2-ylsulfanyl)-2-benzylbutanoic acid
CID 70493776
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(1R)-1-(2-chlorophenyl)ethyl]acetamide
CID 7756256

Frequently Asked Questions

What is the IUPAC name of azanium 2-(1H-benzimidazol-2-ylsulfanyl)-4-oxo-4-(propan-2-ylamino)butanoate?
The IUPAC name of azanium 2-(1H-benzimidazol-2-ylsulfanyl)-4-oxo-4-(propan-2-ylamino)butanoate (CID 70410966) is azanium 2-(1H-benzimidazol-2-ylsulfanyl)-4-oxo-4-(propan-2-ylamino)butanoate.
What is the SMILES notation for azanium 2-(1H-benzimidazol-2-ylsulfanyl)-4-oxo-4-(propan-2-ylamino)butanoate?
The canonical SMILES for azanium 2-(1H-benzimidazol-2-ylsulfanyl)-4-oxo-4-(propan-2-ylamino)butanoate is CC(C)NC(=O)CC(Sc1nc2ccccc2[nH]1)C(=O)[O-].[NH4+].
What is the InChIKey of azanium 2-(1H-benzimidazol-2-ylsulfanyl)-4-oxo-4-(propan-2-ylamino)butanoate?
The InChIKey is VQFDTLZZDDIOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S.H3N/c1-8(2)15-12(18)7-11(13(19)20)21-14-16-9-5-3-4-6-10(9)17-14;/h3-6,8,11H,7H2,1-2H3,(H,15,18)(H,16,17)(H,19,20);1H3.
What are the key properties of azanium 2-(1H-benzimidazol-2-ylsulfanyl)-4-oxo-4-(propan-2-ylamino)butanoate?
azanium 2-(1H-benzimidazol-2-ylsulfanyl)-4-oxo-4-(propan-2-ylamino)butanoate has a molecular weight of 324.41 g/mol, XLogP of 1.06, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 2-(1H-benzimidazol-2-ylsulfanyl)-4-oxo-4-(propan-2-ylamino)butanoate is sourced from PubChem (CID 70410966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).