2-amino-2-(3-fluoropropanoylamino)butanoic acid

C7H13FN2O3 — CID 87091630

IUPAC2-amino-2-(3-fluoropropanoylamino)butanoic acid
SMILESCCC(N)(NC(=O)CCF)C(=O)O
InChIInChI=1S/C7H13FN2O3/c1-2-7(9,6(12)13)10-5(11)3-4-8/h2-4,9H2,1H3,(H,10,11)(H,12,13)
InChIKeyVRIHNJYHCKLKSB-UHFFFAOYSA-N
MW192.19 g/mol
LogP-0.39
Rot. Bonds5

About 2-amino-2-(3-fluoropropanoylamino)butanoic acid

2-amino-2-(3-fluoropropanoylamino)butanoic acid (PubChem CID 87091630) has the molecular formula C7H13FN2O3 and a molecular weight of 192.19 g/mol. Its IUPAC name is 2-amino-2-(3-fluoropropanoylamino)butanoic acid.

Molecular Properties

Compound Name2-amino-2-(3-fluoropropanoylamino)butanoic acid
PubChem CID87091630
Molecular FormulaC7H13FN2O3
Molecular Weight192.19 g/mol
Exact Mass192.09
IUPAC Name2-amino-2-(3-fluoropropanoylamino)butanoic acid
SMILESCCC(N)(NC(=O)CCF)C(=O)O
InChIInChI=1S/C7H13FN2O3/c1-2-7(9,6(12)13)10-5(11)3-4-8/h2-4,9H2,1H3,(H,10,11)(H,12,13)
InChIKeyVRIHNJYHCKLKSB-UHFFFAOYSA-N
XLogP-0.39
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.19
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
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

2,2-Diacetamidopropanoic acid
CID 222988
Fluoro-ureido-propionic acid
CID 54428674
N-acetyldiaminobutyric acid
CID 22364241
2-Amino-2-(3-fluoropropanoylamino)propanoic acid
CID 87220783
2-Amino-2-(2-fluoropropanoylamino)butanoic acid
CID 140553952
2-Amino-2-(2-fluoropropanoylamino)propanoic acid
CID 140553955
2,2-Bis(butanoylamino)butanoic acid;2,2,2-trifluoroacetic acid;urea
CID 175367103
(2R)-2-(carbamoylamino)-2-fluoropropanoic acid
CID 102601187
2-Acetamido-2-aminopropanoic acid
CID 22254270
(2R)-2-amino-2-(butanoylamino)propanoic acid
CID 57173752
(2R)-2-amino-2-(carbamoylamino)propanoic acid
CID 90965487
(2R)-2-acetamido-2-aminopropanoic acid
CID 91527156

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(3-fluoropropanoylamino)butanoic acid?
The IUPAC name of 2-amino-2-(3-fluoropropanoylamino)butanoic acid (CID 87091630) is 2-amino-2-(3-fluoropropanoylamino)butanoic acid.
What is the SMILES notation for 2-amino-2-(3-fluoropropanoylamino)butanoic acid?
The canonical SMILES for 2-amino-2-(3-fluoropropanoylamino)butanoic acid is CCC(N)(NC(=O)CCF)C(=O)O.
What is the InChIKey of 2-amino-2-(3-fluoropropanoylamino)butanoic acid?
The InChIKey is VRIHNJYHCKLKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13FN2O3/c1-2-7(9,6(12)13)10-5(11)3-4-8/h2-4,9H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 2-amino-2-(3-fluoropropanoylamino)butanoic acid?
2-amino-2-(3-fluoropropanoylamino)butanoic acid has a molecular weight of 192.19 g/mol, XLogP of -0.39, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(3-fluoropropanoylamino)butanoic acid is sourced from PubChem (CID 87091630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).