3-(carbamoylamino)-3-fluoropropanoic acid

C4H7FN2O3 — CID 53429071

IUPAC3-(carbamoylamino)-3-fluoropropanoic acid
SMILESNC(=O)NC(F)CC(=O)O
InChIInChI=1S/C4H7FN2O3/c5-2(1-3(8)9)7-4(6)10/h2H,1H2,(H,8,9)(H3,6,7,10)
InChIKeyCIBMHQUMVUQOGK-UHFFFAOYSA-N
MW150.11 g/mol
LogP-0.57
Rot. Bonds3

About 3-(carbamoylamino)-3-fluoropropanoic acid

3-(carbamoylamino)-3-fluoropropanoic acid (PubChem CID 53429071) has the molecular formula C4H7FN2O3 and a molecular weight of 150.11 g/mol. Its IUPAC name is 3-(carbamoylamino)-3-fluoropropanoic acid.

Molecular Properties

Compound Name3-(carbamoylamino)-3-fluoropropanoic acid
PubChem CID53429071
Molecular FormulaC4H7FN2O3
Molecular Weight150.11 g/mol
Exact Mass150.04
IUPAC Name3-(carbamoylamino)-3-fluoropropanoic acid
SMILESNC(=O)NC(F)CC(=O)O
InChIInChI=1S/C4H7FN2O3/c5-2(1-3(8)9)7-4(6)10/h2H,1H2,(H,8,9)(H3,6,7,10)
InChIKeyCIBMHQUMVUQOGK-UHFFFAOYSA-N
XLogP-0.57
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.11
LogP ≤ 5-0.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-carbamoyl-beta-alanine
CID 111
beta-Ureidoisobutyric acid
CID 160663
(2s)-3-(Carbamoylamino)-2-Methylpropanoic Acid
CID 88558720
alpha-Fluoro-beta-ureidopropionic acid
CID 151244
(R)-3-Ureidoisobutyrate
CID 55289370
3-(Carbamoylamino)propanoate
CID 6971254
Propanoic acid, 3-(carboxyamino)-2-fluoro-
CID 23236032
Fluoroureidopropionic acid
CID 161771
2-Iodo-3-ureidopropionic acid
CID 191610
3-(Carboxyamino)-3-fluoropropanoic acid
CID 54011085
5-Fluoro-beta-ureidopropionic acid
CID 129851321
3-(2-Carboxyethylcarbamoylamino)propanoic acid
CID 251520

Frequently Asked Questions

What is the IUPAC name of 3-(carbamoylamino)-3-fluoropropanoic acid?
The IUPAC name of 3-(carbamoylamino)-3-fluoropropanoic acid (CID 53429071) is 3-(carbamoylamino)-3-fluoropropanoic acid.
What is the SMILES notation for 3-(carbamoylamino)-3-fluoropropanoic acid?
The canonical SMILES for 3-(carbamoylamino)-3-fluoropropanoic acid is NC(=O)NC(F)CC(=O)O.
What is the InChIKey of 3-(carbamoylamino)-3-fluoropropanoic acid?
The InChIKey is CIBMHQUMVUQOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7FN2O3/c5-2(1-3(8)9)7-4(6)10/h2H,1H2,(H,8,9)(H3,6,7,10).
What are the key properties of 3-(carbamoylamino)-3-fluoropropanoic acid?
3-(carbamoylamino)-3-fluoropropanoic acid has a molecular weight of 150.11 g/mol, XLogP of -0.57, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carbamoylamino)-3-fluoropropanoic acid is sourced from PubChem (CID 53429071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).