(2R)-2-[1-(3-fluorophenyl)ethylcarbamoylamino]propanoic acid

C12H15FN2O3 — CID 78972642

IUPAC(2R)-2-[1-(3-fluorophenyl)ethylcarbamoylamino]propanoic acid
SMILESCC(NC(=O)N[C@H](C)C(=O)O)c1cccc(F)c1
InChIInChI=1S/C12H15FN2O3/c1-7(9-4-3-5-10(13)6-9)14-12(18)15-8(2)11(16)17/h3-8H,1-2H3,(H,16,17)(H2,14,15,18)/t7?,8-/m1/s1
InChIKeyHFUCXIFTXOKXIL-BRFYHDHCSA-N
MW254.26 g/mol
LogP1.66
Rot. Bonds4

About (2R)-2-[1-(3-fluorophenyl)ethylcarbamoylamino]propanoic acid

(2R)-2-[1-(3-fluorophenyl)ethylcarbamoylamino]propanoic acid (PubChem CID 78972642) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is (2R)-2-[1-(3-fluorophenyl)ethylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[1-(3-fluorophenyl)ethylcarbamoylamino]propanoic acid
PubChem CID78972642
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Name(2R)-2-[1-(3-fluorophenyl)ethylcarbamoylamino]propanoic acid
SMILESCC(NC(=O)N[C@H](C)C(=O)O)c1cccc(F)c1
InChIInChI=1S/C12H15FN2O3/c1-7(9-4-3-5-10(13)6-9)14-12(18)15-8(2)11(16)17/h3-8H,1-2H3,(H,16,17)(H2,14,15,18)/t7?,8-/m1/s1
InChIKeyHFUCXIFTXOKXIL-BRFYHDHCSA-N
XLogP1.66
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(3-fluorophenyl)ethyl]-3-propan-2-ylurea
CID 47015065
(2R)-2-[1-(3-fluorophenyl)ethylcarbamoylamino]pentanoic acid
CID 107566523
N-[(1R)-1-(3-fluorophenyl)ethyl]acetamide
CID 81366934
5-[1-(3-fluorophenyl)ethylcarbamoylamino]hexanoic acid
CID 82846759
5-[1-(3-fluorophenyl)ethylcarbamoylamino]-2-methylpentanoic acid
CID 104686420
(2R)-2-amino-N-[(1R)-1-(3-fluorophenyl)ethyl]propanamide
CID 81364932
2-amino-N-[(1R)-1-(3-fluorophenyl)ethyl]propanamide
CID 81365596
2-chloro-N-[(1S)-1-(3-fluorophenyl)ethyl]propanamide
CID 81365342
2-bromo-N-[(1R)-1-(3-fluorophenyl)ethyl]acetamide
CID 81365784
N-[(1R)-1-(3-fluorophenyl)ethyl]-4-hydroxybutanamide
CID 81366330
1-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-[(1R)-1-(3-fluorophenyl)ethyl]urea
CID 94651497
1-[(1S)-1-(3-fluorophenyl)ethyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 94251748

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-(3-fluorophenyl)ethylcarbamoylamino]propanoic acid?
The IUPAC name of (2R)-2-[1-(3-fluorophenyl)ethylcarbamoylamino]propanoic acid (CID 78972642) is (2R)-2-[1-(3-fluorophenyl)ethylcarbamoylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[1-(3-fluorophenyl)ethylcarbamoylamino]propanoic acid?
The canonical SMILES for (2R)-2-[1-(3-fluorophenyl)ethylcarbamoylamino]propanoic acid is CC(NC(=O)N[C@H](C)C(=O)O)c1cccc(F)c1.
What is the InChIKey of (2R)-2-[1-(3-fluorophenyl)ethylcarbamoylamino]propanoic acid?
The InChIKey is HFUCXIFTXOKXIL-BRFYHDHCSA-N. The full InChI is InChI=1S/C12H15FN2O3/c1-7(9-4-3-5-10(13)6-9)14-12(18)15-8(2)11(16)17/h3-8H,1-2H3,(H,16,17)(H2,14,15,18)/t7?,8-/m1/s1.
What are the key properties of (2R)-2-[1-(3-fluorophenyl)ethylcarbamoylamino]propanoic acid?
(2R)-2-[1-(3-fluorophenyl)ethylcarbamoylamino]propanoic acid has a molecular weight of 254.26 g/mol, XLogP of 1.66, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-(3-fluorophenyl)ethylcarbamoylamino]propanoic acid is sourced from PubChem (CID 78972642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).