(2R)-2-(3-fluoropropylcarbamoylamino)-2-phenylacetic acid

C12H15FN2O3 — CID 113364436

IUPAC(2R)-2-(3-fluoropropylcarbamoylamino)-2-phenylacetic acid
SMILESO=C(NCCCF)N[C@@H](C(=O)O)c1ccccc1
InChIInChI=1S/C12H15FN2O3/c13-7-4-8-14-12(18)15-10(11(16)17)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,16,17)(H2,14,15,18)/t10-/m1/s1
InChIKeyWOPZMCJURDBSOD-SNVBAGLBSA-N
MW254.26 g/mol
LogP1.47
Rot. Bonds6

About (2R)-2-(3-fluoropropylcarbamoylamino)-2-phenylacetic acid

(2R)-2-(3-fluoropropylcarbamoylamino)-2-phenylacetic acid (PubChem CID 113364436) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is (2R)-2-(3-fluoropropylcarbamoylamino)-2-phenylacetic acid.

Molecular Properties

Compound Name(2R)-2-(3-fluoropropylcarbamoylamino)-2-phenylacetic acid
PubChem CID113364436
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Name(2R)-2-(3-fluoropropylcarbamoylamino)-2-phenylacetic acid
SMILESO=C(NCCCF)N[C@@H](C(=O)O)c1ccccc1
InChIInChI=1S/C12H15FN2O3/c13-7-4-8-14-12(18)15-10(11(16)17)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,16,17)(H2,14,15,18)/t10-/m1/s1
InChIKeyWOPZMCJURDBSOD-SNVBAGLBSA-N
XLogP1.47
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(pentylcarbamoylamino)-2-phenylacetic acid
CID 61183256
(2S)-2-(3-ethoxypropylcarbamoylamino)-2-phenylacetic acid
CID 103994194
(2S)-2-(3,3-dimethylbutylcarbamoylamino)-2-phenylacetic acid
CID 103995825
(2S)-2-[2-(dimethylamino)ethylcarbamoylamino]-2-phenylacetic acid
CID 104898882
(2S)-2-[[3-(methylamino)-3-oxopropyl]carbamoylamino]-2-phenylacetic acid
CID 103999864
(2R)-2-(but-3-enylcarbamoylamino)-2-phenylacetic acid
CID 113465864
2-phenyl-2-(2-propan-2-yloxyethylcarbamoylamino)acetic acid
CID 104763777
(2S)-2-(2-cyclopentylethylcarbamoylamino)-2-phenylacetic acid
CID 103995518
2-(2-fluoroethylamino)-2-phenylacetic acid
CID 80695440
(2R)-2-phenyl-2-(2,2,3,3-tetrafluoropropylcarbamoylamino)acetic acid
CID 106295096
(2R)-2-[2-(2-methylpropoxy)ethylcarbamoylamino]-2-phenylacetic acid
CID 103996411
(2R)-2-phenyl-2-(2-thiophen-2-ylethylcarbamoylamino)acetic acid
CID 61189678

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-fluoropropylcarbamoylamino)-2-phenylacetic acid?
The IUPAC name of (2R)-2-(3-fluoropropylcarbamoylamino)-2-phenylacetic acid (CID 113364436) is (2R)-2-(3-fluoropropylcarbamoylamino)-2-phenylacetic acid.
What is the SMILES notation for (2R)-2-(3-fluoropropylcarbamoylamino)-2-phenylacetic acid?
The canonical SMILES for (2R)-2-(3-fluoropropylcarbamoylamino)-2-phenylacetic acid is O=C(NCCCF)N[C@@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2R)-2-(3-fluoropropylcarbamoylamino)-2-phenylacetic acid?
The InChIKey is WOPZMCJURDBSOD-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H15FN2O3/c13-7-4-8-14-12(18)15-10(11(16)17)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,16,17)(H2,14,15,18)/t10-/m1/s1.
What are the key properties of (2R)-2-(3-fluoropropylcarbamoylamino)-2-phenylacetic acid?
(2R)-2-(3-fluoropropylcarbamoylamino)-2-phenylacetic acid has a molecular weight of 254.26 g/mol, XLogP of 1.47, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-fluoropropylcarbamoylamino)-2-phenylacetic acid is sourced from PubChem (CID 113364436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).