2-formamido-3-[2-(1-methylimidazol-2-yl)ethylsulfanyl]propanoic acid

C10H15N3O3S — CID 114528072

IUPAC2-formamido-3-[2-(1-methylimidazol-2-yl)ethylsulfanyl]propanoic acid
SMILESCn1ccnc1CCSCC(NC=O)C(=O)O
InChIInChI=1S/C10H15N3O3S/c1-13-4-3-11-9(13)2-5-17-6-8(10(15)16)12-7-14/h3-4,7-8H,2,5-6H2,1H3,(H,12,14)(H,15,16)
InChIKeyHPRKVEGRUXJUIY-UHFFFAOYSA-N
MW257.31 g/mol
LogP-0.10
Rot. Bonds8

About 2-formamido-3-[2-(1-methylimidazol-2-yl)ethylsulfanyl]propanoic acid

2-formamido-3-[2-(1-methylimidazol-2-yl)ethylsulfanyl]propanoic acid (PubChem CID 114528072) has the molecular formula C10H15N3O3S and a molecular weight of 257.31 g/mol. Its IUPAC name is 2-formamido-3-[2-(1-methylimidazol-2-yl)ethylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-formamido-3-[2-(1-methylimidazol-2-yl)ethylsulfanyl]propanoic acid
PubChem CID114528072
Molecular FormulaC10H15N3O3S
Molecular Weight257.31 g/mol
Exact Mass257.08
IUPAC Name2-formamido-3-[2-(1-methylimidazol-2-yl)ethylsulfanyl]propanoic acid
SMILESCn1ccnc1CCSCC(NC=O)C(=O)O
InChIInChI=1S/C10H15N3O3S/c1-13-4-3-11-9(13)2-5-17-6-8(10(15)16)12-7-14/h3-4,7-8H,2,5-6H2,1H3,(H,12,14)(H,15,16)
InChIKeyHPRKVEGRUXJUIY-UHFFFAOYSA-N
XLogP-0.10
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(1-methylimidazol-2-yl)ethylsulfanyl]butanoic acid
CID 105353121
3-methoxy-2-[2-(1-methylimidazol-2-yl)ethylamino]propanoic acid
CID 103247006
2-methoxycarbonyl-4-(1-methylimidazol-2-yl)butanoic acid
CID 114533149
3-[ethyl-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]amino]-2-methylpropanoic acid
CID 62854114
2,3-dimethyl-5-(1-methylimidazol-2-yl)pentanoic acid
CID 114532954
(1-methylimidazol-2-yl)methylcarbamic acid
CID 89157603
10-(1-methylimidazol-2-yl)decanoic acid
CID 69479217
2-amino-4-[(1-methylimidazol-2-yl)methylsulfanyl]butanoic acid
CID 60929872
2-methyl-3-[2-(1-methylimidazol-2-yl)ethylsulfonyl]propanoic acid
CID 114527980
3-[2-(1-methylimidazol-2-yl)ethylsulfanyl]butan-2-ol
CID 107771342
(2R)-2-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]propanoic acid
CID 78977343
(2S)-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 63026754

Frequently Asked Questions

What is the IUPAC name of 2-formamido-3-[2-(1-methylimidazol-2-yl)ethylsulfanyl]propanoic acid?
The IUPAC name of 2-formamido-3-[2-(1-methylimidazol-2-yl)ethylsulfanyl]propanoic acid (CID 114528072) is 2-formamido-3-[2-(1-methylimidazol-2-yl)ethylsulfanyl]propanoic acid.
What is the SMILES notation for 2-formamido-3-[2-(1-methylimidazol-2-yl)ethylsulfanyl]propanoic acid?
The canonical SMILES for 2-formamido-3-[2-(1-methylimidazol-2-yl)ethylsulfanyl]propanoic acid is Cn1ccnc1CCSCC(NC=O)C(=O)O.
What is the InChIKey of 2-formamido-3-[2-(1-methylimidazol-2-yl)ethylsulfanyl]propanoic acid?
The InChIKey is HPRKVEGRUXJUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3S/c1-13-4-3-11-9(13)2-5-17-6-8(10(15)16)12-7-14/h3-4,7-8H,2,5-6H2,1H3,(H,12,14)(H,15,16).
What are the key properties of 2-formamido-3-[2-(1-methylimidazol-2-yl)ethylsulfanyl]propanoic acid?
2-formamido-3-[2-(1-methylimidazol-2-yl)ethylsulfanyl]propanoic acid has a molecular weight of 257.31 g/mol, XLogP of -0.10, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formamido-3-[2-(1-methylimidazol-2-yl)ethylsulfanyl]propanoic acid is sourced from PubChem (CID 114528072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).