3-(carbamoylamino)-2-fluoro-3-hydroxypropanoic acid

C4H7FN2O4 — CID 139034450

IUPAC3-(carbamoylamino)-2-fluoro-3-hydroxypropanoic acid
SMILESNC(=O)NC(O)C(F)C(=O)O
InChIInChI=1S/C4H7FN2O4/c5-1(3(9)10)2(8)7-4(6)11/h1-2,8H,(H,9,10)(H3,6,7,11)
InChIKeyWIMOZFAJHGXYEY-UHFFFAOYSA-N
MW166.11 g/mol
LogP-1.60
Rot. Bonds3

About 3-(carbamoylamino)-2-fluoro-3-hydroxypropanoic acid

3-(carbamoylamino)-2-fluoro-3-hydroxypropanoic acid (PubChem CID 139034450) has the molecular formula C4H7FN2O4 and a molecular weight of 166.11 g/mol. Its IUPAC name is 3-(carbamoylamino)-2-fluoro-3-hydroxypropanoic acid.

Molecular Properties

Compound Name3-(carbamoylamino)-2-fluoro-3-hydroxypropanoic acid
PubChem CID139034450
Molecular FormulaC4H7FN2O4
Molecular Weight166.11 g/mol
Exact Mass166.04
IUPAC Name3-(carbamoylamino)-2-fluoro-3-hydroxypropanoic acid
SMILESNC(=O)NC(O)C(F)C(=O)O
InChIInChI=1S/C4H7FN2O4/c5-1(3(9)10)2(8)7-4(6)11/h1-2,8H,(H,9,10)(H3,6,7,11)
InChIKeyWIMOZFAJHGXYEY-UHFFFAOYSA-N
XLogP-1.60
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.11
LogP ≤ 5-1.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(carbamoylamino)-2-methylsulfanylacetic acid
CID 93495433
2-(carbamoylamino)-2-chloroacetic acid
CID 171618791
CID 174427848
CID 174427848
dichloromethylurea
CID 23083847
carbamoylurea;fluoroform
CID 174631914
2-fluoro-3-hydroxybutanamide
CID 152681723
(1-hydroxy-2-methylpentyl)urea
CID 16722700
copper;2,2-difluoroacetic acid
CID 88507984
2,2-difluoroacetic acid;gallane
CID 173230413
1-fluoropropane-1,2,3-tricarboxylic acid
CID 71324460
[(1S)-2,2,2-tribromo-1-hydroxyethyl]urea
CID 92533116
2-(carbamoylamino)-4-methylsulfonylbutanoic acid
CID 18073072

Frequently Asked Questions

What is the IUPAC name of 3-(carbamoylamino)-2-fluoro-3-hydroxypropanoic acid?
The IUPAC name of 3-(carbamoylamino)-2-fluoro-3-hydroxypropanoic acid (CID 139034450) is 3-(carbamoylamino)-2-fluoro-3-hydroxypropanoic acid.
What is the SMILES notation for 3-(carbamoylamino)-2-fluoro-3-hydroxypropanoic acid?
The canonical SMILES for 3-(carbamoylamino)-2-fluoro-3-hydroxypropanoic acid is NC(=O)NC(O)C(F)C(=O)O.
What is the InChIKey of 3-(carbamoylamino)-2-fluoro-3-hydroxypropanoic acid?
The InChIKey is WIMOZFAJHGXYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7FN2O4/c5-1(3(9)10)2(8)7-4(6)11/h1-2,8H,(H,9,10)(H3,6,7,11).
What are the key properties of 3-(carbamoylamino)-2-fluoro-3-hydroxypropanoic acid?
3-(carbamoylamino)-2-fluoro-3-hydroxypropanoic acid has a molecular weight of 166.11 g/mol, XLogP of -1.60, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carbamoylamino)-2-fluoro-3-hydroxypropanoic acid is sourced from PubChem (CID 139034450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).