(2S)-2-[(2,3,4-trifluorophenyl)carbamoylamino]propanoic acid

C10H9F3N2O3 — CID 28508673

IUPAC(2S)-2-[(2,3,4-trifluorophenyl)carbamoylamino]propanoic acid
SMILESC[C@H](NC(=O)Nc1ccc(F)c(F)c1F)C(=O)O
InChIInChI=1S/C10H9F3N2O3/c1-4(9(16)17)14-10(18)15-6-3-2-5(11)7(12)8(6)13/h2-4H,1H3,(H,16,17)(H2,14,15,18)/t4-/m0/s1
InChIKeyJTZMBJFLVZRSKK-BYPYZUCNSA-N
MW262.19 g/mol
LogP1.70
Rot. Bonds3

About (2S)-2-[(2,3,4-trifluorophenyl)carbamoylamino]propanoic acid

(2S)-2-[(2,3,4-trifluorophenyl)carbamoylamino]propanoic acid (PubChem CID 28508673) has the molecular formula C10H9F3N2O3 and a molecular weight of 262.19 g/mol. Its IUPAC name is (2S)-2-[(2,3,4-trifluorophenyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,3,4-trifluorophenyl)carbamoylamino]propanoic acid
PubChem CID28508673
Molecular FormulaC10H9F3N2O3
Molecular Weight262.19 g/mol
Exact Mass262.06
IUPAC Name(2S)-2-[(2,3,4-trifluorophenyl)carbamoylamino]propanoic acid
SMILESC[C@H](NC(=O)Nc1ccc(F)c(F)c1F)C(=O)O
InChIInChI=1S/C10H9F3N2O3/c1-4(9(16)17)14-10(18)15-6-3-2-5(11)7(12)8(6)13/h2-4H,1H3,(H,16,17)(H2,14,15,18)/t4-/m0/s1
InChIKeyJTZMBJFLVZRSKK-BYPYZUCNSA-N
XLogP1.70
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.19
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-propan-2-yl-3-(2,3,4-trifluorophenyl)urea
CID 47173418
(2R)-3,3-dimethyl-2-[(2,3,4-trifluorophenyl)carbamoylamino]butanoic acid
CID 103927487
2-[(2,4-difluorophenyl)carbamoylamino]propanoic acid
CID 43288482
1-pentan-3-yl-3-(2,3,4-trifluorophenyl)urea
CID 47132828
(2R)-2-[(2,4,5-trifluorophenyl)carbamoylamino]propanoic acid
CID 78917560
(2S)-2-[(2,6-difluoro-3-methylphenyl)carbamoylamino]propanoic acid
CID 82819574
(2S)-2-[(2-bromo-4-fluorophenyl)carbamoylamino]propanoic acid
CID 78967831
N'-propan-2-yl-N-(2,3,4-trifluorophenyl)oxamide
CID 47224066
2-methoxy-N-(2,3,4-trifluorophenyl)propanamide
CID 112685527
(2R)-2-[(2,6-difluorophenyl)carbamoylamino]propanoic acid
CID 54991149
1-(4-hydroxy-1-methylsulfanylbutan-2-yl)-3-(2,3,4-trifluorophenyl)urea
CID 111452632
2-[(2-amino-4-methylphenyl)carbamoylamino]propanoic acid
CID 127568642

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,3,4-trifluorophenyl)carbamoylamino]propanoic acid?
The IUPAC name of (2S)-2-[(2,3,4-trifluorophenyl)carbamoylamino]propanoic acid (CID 28508673) is (2S)-2-[(2,3,4-trifluorophenyl)carbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,3,4-trifluorophenyl)carbamoylamino]propanoic acid?
The canonical SMILES for (2S)-2-[(2,3,4-trifluorophenyl)carbamoylamino]propanoic acid is C[C@H](NC(=O)Nc1ccc(F)c(F)c1F)C(=O)O.
What is the InChIKey of (2S)-2-[(2,3,4-trifluorophenyl)carbamoylamino]propanoic acid?
The InChIKey is JTZMBJFLVZRSKK-BYPYZUCNSA-N. The full InChI is InChI=1S/C10H9F3N2O3/c1-4(9(16)17)14-10(18)15-6-3-2-5(11)7(12)8(6)13/h2-4H,1H3,(H,16,17)(H2,14,15,18)/t4-/m0/s1.
What are the key properties of (2S)-2-[(2,3,4-trifluorophenyl)carbamoylamino]propanoic acid?
(2S)-2-[(2,3,4-trifluorophenyl)carbamoylamino]propanoic acid has a molecular weight of 262.19 g/mol, XLogP of 1.70, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,3,4-trifluorophenyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 28508673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).