1-[[(2S)-2-aminopropanoyl]amino]-3-[(2-fluorophenyl)methyl]urea

C11H15FN4O2 — CID 58917813

IUPAC1-[[(2S)-2-aminopropanoyl]amino]-3-[(2-fluorophenyl)methyl]urea
SMILESC[C@H](N)C(=O)NNC(=O)NCc1ccccc1F
InChIInChI=1S/C11H15FN4O2/c1-7(13)10(17)15-16-11(18)14-6-8-4-2-3-5-9(8)12/h2-5,7H,6,13H2,1H3,(H,15,17)(H2,14,16,18)/t7-/m0/s1
InChIKeyUKHRHTKCDBBDGO-ZETCQYMHSA-N
MW254.27 g/mol
LogP0.00
Rot. Bonds3

About 1-[[(2S)-2-aminopropanoyl]amino]-3-[(2-fluorophenyl)methyl]urea

1-[[(2S)-2-aminopropanoyl]amino]-3-[(2-fluorophenyl)methyl]urea (PubChem CID 58917813) has the molecular formula C11H15FN4O2 and a molecular weight of 254.27 g/mol. Its IUPAC name is 1-[[(2S)-2-aminopropanoyl]amino]-3-[(2-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-[[(2S)-2-aminopropanoyl]amino]-3-[(2-fluorophenyl)methyl]urea
PubChem CID58917813
Molecular FormulaC11H15FN4O2
Molecular Weight254.27 g/mol
Exact Mass254.12
IUPAC Name1-[[(2S)-2-aminopropanoyl]amino]-3-[(2-fluorophenyl)methyl]urea
SMILESC[C@H](N)C(=O)NNC(=O)NCc1ccccc1F
InChIInChI=1S/C11H15FN4O2/c1-7(13)10(17)15-16-11(18)14-6-8-4-2-3-5-9(8)12/h2-5,7H,6,13H2,1H3,(H,15,17)(H2,14,16,18)/t7-/m0/s1
InChIKeyUKHRHTKCDBBDGO-ZETCQYMHSA-N
XLogP0.00
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 50.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-2-aminopropanoyl]amino]-3-[(2-fluorophenyl)methyl]urea?
The IUPAC name of 1-[[(2S)-2-aminopropanoyl]amino]-3-[(2-fluorophenyl)methyl]urea (CID 58917813) is 1-[[(2S)-2-aminopropanoyl]amino]-3-[(2-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-[[(2S)-2-aminopropanoyl]amino]-3-[(2-fluorophenyl)methyl]urea?
The canonical SMILES for 1-[[(2S)-2-aminopropanoyl]amino]-3-[(2-fluorophenyl)methyl]urea is C[C@H](N)C(=O)NNC(=O)NCc1ccccc1F.
What is the InChIKey of 1-[[(2S)-2-aminopropanoyl]amino]-3-[(2-fluorophenyl)methyl]urea?
The InChIKey is UKHRHTKCDBBDGO-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H15FN4O2/c1-7(13)10(17)15-16-11(18)14-6-8-4-2-3-5-9(8)12/h2-5,7H,6,13H2,1H3,(H,15,17)(H2,14,16,18)/t7-/m0/s1.
What are the key properties of 1-[[(2S)-2-aminopropanoyl]amino]-3-[(2-fluorophenyl)methyl]urea?
1-[[(2S)-2-aminopropanoyl]amino]-3-[(2-fluorophenyl)methyl]urea has a molecular weight of 254.27 g/mol, XLogP of 0.00, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-2-aminopropanoyl]amino]-3-[(2-fluorophenyl)methyl]urea is sourced from PubChem (CID 58917813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).