2-[2-(4-imidazol-1-ylbutylamino)-2-oxoethyl]sulfanylacetic acid

C11H17N3O3S — CID 104569804

IUPAC2-[2-(4-imidazol-1-ylbutylamino)-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)NCCCCn1ccnc1
InChIInChI=1S/C11H17N3O3S/c15-10(7-18-8-11(16)17)13-3-1-2-5-14-6-4-12-9-14/h4,6,9H,1-3,5,7-8H2,(H,13,15)(H,16,17)
InChIKeyNKFMKBUGFMVOSW-UHFFFAOYSA-N
MW271.34 g/mol
LogP0.60
Rot. Bonds9

About 2-[2-(4-imidazol-1-ylbutylamino)-2-oxoethyl]sulfanylacetic acid

2-[2-(4-imidazol-1-ylbutylamino)-2-oxoethyl]sulfanylacetic acid (PubChem CID 104569804) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is 2-[2-(4-imidazol-1-ylbutylamino)-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(4-imidazol-1-ylbutylamino)-2-oxoethyl]sulfanylacetic acid
PubChem CID104569804
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Name2-[2-(4-imidazol-1-ylbutylamino)-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)NCCCCn1ccnc1
InChIInChI=1S/C11H17N3O3S/c15-10(7-18-8-11(16)17)13-3-1-2-5-14-6-4-12-9-14/h4,6,9H,1-3,5,7-8H2,(H,13,15)(H,16,17)
InChIKeyNKFMKBUGFMVOSW-UHFFFAOYSA-N
XLogP0.60
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(4-imidazol-1-ylbutyl)acetamide;hydrochloride
CID 146083026
4-(4-imidazol-1-ylbutylamino)-2,2-dimethyl-4-oxobutanoic acid
CID 65299659
2-[(4-bromophenyl)methylsulfanyl]-N-(3-imidazol-1-ylpropyl)acetamide
CID 125145146
N-(5-imidazol-1-ylpentyl)-3-methylbutanamide
CID 110442138
2-cyano-N-(6-imidazol-1-ylhexyl)acetamide
CID 110444916
4-(3-imidazol-1-ylpropylcarbamoylamino)butanoic acid
CID 61184653
2,2,2-trifluoro-N-(6-imidazol-1-ylhexyl)acetamide
CID 110443177
6-(2-imidazol-1-ylethylamino)-6-oxohexanoic acid
CID 61325108
1-(4-imidazol-1-ylbutyl)-3-methylurea
CID 115589253
4-(3-imidazol-1-ylpropylamino)-4-oxobutanoate
CID 7009162
3-imidazol-1-ylpropylurea
CID 22179621
N-[2-(4-imidazol-1-ylbutylamino)-2-oxoethyl]benzamide
CID 110443115

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-imidazol-1-ylbutylamino)-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-(4-imidazol-1-ylbutylamino)-2-oxoethyl]sulfanylacetic acid (CID 104569804) is 2-[2-(4-imidazol-1-ylbutylamino)-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(4-imidazol-1-ylbutylamino)-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(4-imidazol-1-ylbutylamino)-2-oxoethyl]sulfanylacetic acid is O=C(O)CSCC(=O)NCCCCn1ccnc1.
What is the InChIKey of 2-[2-(4-imidazol-1-ylbutylamino)-2-oxoethyl]sulfanylacetic acid?
The InChIKey is NKFMKBUGFMVOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c15-10(7-18-8-11(16)17)13-3-1-2-5-14-6-4-12-9-14/h4,6,9H,1-3,5,7-8H2,(H,13,15)(H,16,17).
What are the key properties of 2-[2-(4-imidazol-1-ylbutylamino)-2-oxoethyl]sulfanylacetic acid?
2-[2-(4-imidazol-1-ylbutylamino)-2-oxoethyl]sulfanylacetic acid has a molecular weight of 271.34 g/mol, XLogP of 0.60, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-imidazol-1-ylbutylamino)-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 104569804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).