(3S)-3-(4-fluorophenyl)-3-[3-(4-methylpyrazol-1-yl)propanoylamino]propanoic acid

C16H18FN3O3 — CID 97317543

IUPAC(3S)-3-(4-fluorophenyl)-3-[3-(4-methylpyrazol-1-yl)propanoylamino]propanoic acid
SMILESCc1cnn(CCC(=O)N[C@@H](CC(=O)O)c2ccc(F)cc2)c1
InChIInChI=1S/C16H18FN3O3/c1-11-9-18-20(10-11)7-6-15(21)19-14(8-16(22)23)12-2-4-13(17)5-3-12/h2-5,9-10,14H,6-8H2,1H3,(H,19,21)(H,22,23)/t14-/m0/s1
InChIKeyNVDUCGSJRWNCGT-AWEZNQCLSA-N
MW319.34 g/mol
LogP2.05
Rot. Bonds7

About (3S)-3-(4-fluorophenyl)-3-[3-(4-methylpyrazol-1-yl)propanoylamino]propanoic acid

(3S)-3-(4-fluorophenyl)-3-[3-(4-methylpyrazol-1-yl)propanoylamino]propanoic acid (PubChem CID 97317543) has the molecular formula C16H18FN3O3 and a molecular weight of 319.34 g/mol. Its IUPAC name is (3S)-3-(4-fluorophenyl)-3-[3-(4-methylpyrazol-1-yl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(4-fluorophenyl)-3-[3-(4-methylpyrazol-1-yl)propanoylamino]propanoic acid
PubChem CID97317543
Molecular FormulaC16H18FN3O3
Molecular Weight319.34 g/mol
Exact Mass319.13
IUPAC Name(3S)-3-(4-fluorophenyl)-3-[3-(4-methylpyrazol-1-yl)propanoylamino]propanoic acid
SMILESCc1cnn(CCC(=O)N[C@@H](CC(=O)O)c2ccc(F)cc2)c1
InChIInChI=1S/C16H18FN3O3/c1-11-9-18-20(10-11)7-6-15(21)19-14(8-16(22)23)12-2-4-13(17)5-3-12/h2-5,9-10,14H,6-8H2,1H3,(H,19,21)(H,22,23)/t14-/m0/s1
InChIKeyNVDUCGSJRWNCGT-AWEZNQCLSA-N
XLogP2.05
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-fluorophenyl)-3-[(1-propylpyrazole-4-carbonyl)amino]propanoic acid
CID 120513079
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N-(2-bromo-4-fluorophenyl)-3-(4-methylpyrazol-1-yl)propanamide
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3-phenyl-3-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid
CID 43211205
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CID 91647036
3-(4-methylpyrazol-1-yl)-N-[(1R)-1-(3-pyrazol-1-ylphenyl)ethyl]propanamide
CID 95906003
N-[1-(4-butan-2-ylphenyl)propyl]-3-(4-chloropyrazol-1-yl)propanamide
CID 19542086
3-(4-methylpyrazol-1-yl)-N-(2-sulfanylethyl)propanamide
CID 19559644
(3R)-3-(carbamoylamino)-3-(4-fluorophenyl)propanoic acid
CID 135070527
3-(4-fluorophenyl)-3-(3-methylhexanoylamino)propanoic acid
CID 119169664
N-[3-[(4-fluorophenyl)methoxy]phenyl]-3-(4-methylpyrazol-1-yl)propanamide
CID 87040595
N-(benzenesulfonyl)-3-(4-methylpyrazol-1-yl)propanamide
CID 47347568

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-fluorophenyl)-3-[3-(4-methylpyrazol-1-yl)propanoylamino]propanoic acid?
The IUPAC name of (3S)-3-(4-fluorophenyl)-3-[3-(4-methylpyrazol-1-yl)propanoylamino]propanoic acid (CID 97317543) is (3S)-3-(4-fluorophenyl)-3-[3-(4-methylpyrazol-1-yl)propanoylamino]propanoic acid.
What is the SMILES notation for (3S)-3-(4-fluorophenyl)-3-[3-(4-methylpyrazol-1-yl)propanoylamino]propanoic acid?
The canonical SMILES for (3S)-3-(4-fluorophenyl)-3-[3-(4-methylpyrazol-1-yl)propanoylamino]propanoic acid is Cc1cnn(CCC(=O)N[C@@H](CC(=O)O)c2ccc(F)cc2)c1.
What is the InChIKey of (3S)-3-(4-fluorophenyl)-3-[3-(4-methylpyrazol-1-yl)propanoylamino]propanoic acid?
The InChIKey is NVDUCGSJRWNCGT-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H18FN3O3/c1-11-9-18-20(10-11)7-6-15(21)19-14(8-16(22)23)12-2-4-13(17)5-3-12/h2-5,9-10,14H,6-8H2,1H3,(H,19,21)(H,22,23)/t14-/m0/s1.
What are the key properties of (3S)-3-(4-fluorophenyl)-3-[3-(4-methylpyrazol-1-yl)propanoylamino]propanoic acid?
(3S)-3-(4-fluorophenyl)-3-[3-(4-methylpyrazol-1-yl)propanoylamino]propanoic acid has a molecular weight of 319.34 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-fluorophenyl)-3-[3-(4-methylpyrazol-1-yl)propanoylamino]propanoic acid is sourced from PubChem (CID 97317543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).