4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid

C10H15N3O3S — CID 54963116

IUPAC4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid
SMILESCc1ncc(CNC(=O)NCCCC(=O)O)s1
InChIInChI=1S/C10H15N3O3S/c1-7-12-5-8(17-7)6-13-10(16)11-4-2-3-9(14)15/h5H,2-4,6H2,1H3,(H,14,15)(H2,11,13,16)
InChIKeyCQAKTXSMKRTDGS-UHFFFAOYSA-N
MW257.31 g/mol
LogP1.12
Rot. Bonds6

About 4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid

4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid (PubChem CID 54963116) has the molecular formula C10H15N3O3S and a molecular weight of 257.31 g/mol. Its IUPAC name is 4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid
PubChem CID54963116
Molecular FormulaC10H15N3O3S
Molecular Weight257.31 g/mol
Exact Mass257.08
IUPAC Name4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid
SMILESCc1ncc(CNC(=O)NCCCC(=O)O)s1
InChIInChI=1S/C10H15N3O3S/c1-7-12-5-8(17-7)6-13-10(16)11-4-2-3-9(14)15/h5H,2-4,6H2,1H3,(H,14,15)(H2,11,13,16)
InChIKeyCQAKTXSMKRTDGS-UHFFFAOYSA-N
XLogP1.12
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid?
The IUPAC name of 4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid (CID 54963116) is 4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid.
What is the SMILES notation for 4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid?
The canonical SMILES for 4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid is Cc1ncc(CNC(=O)NCCCC(=O)O)s1.
What is the InChIKey of 4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid?
The InChIKey is CQAKTXSMKRTDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3S/c1-7-12-5-8(17-7)6-13-10(16)11-4-2-3-9(14)15/h5H,2-4,6H2,1H3,(H,14,15)(H2,11,13,16).
What are the key properties of 4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid?
4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid has a molecular weight of 257.31 g/mol, XLogP of 1.12, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 54963116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).