3-amino-3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid

C19H23FN6O3 — CID 66672209

IUPAC3-amino-3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid
SMILESNC(CC(=O)O)NC(=O)c1ccc(N2CCC(Nc3ncccn3)CC2)c(F)c1
InChIInChI=1S/C19H23FN6O3/c20-14-10-12(18(29)25-16(21)11-17(27)28)2-3-15(14)26-8-4-13(5-9-26)24-19-22-6-1-7-23-19/h1-3,6-7,10,13,16H,4-5,8-9,11,21H2,(H,25,29)(H,27,28)(H,22,23,24)
InChIKeyMDWKZAJKLCMQOU-UHFFFAOYSA-N
MW402.43 g/mol
LogP1.19
Rot. Bonds7

About 3-amino-3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid

3-amino-3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid (PubChem CID 66672209) has the molecular formula C19H23FN6O3 and a molecular weight of 402.43 g/mol. Its IUPAC name is 3-amino-3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-amino-3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid
PubChem CID66672209
Molecular FormulaC19H23FN6O3
Molecular Weight402.43 g/mol
Exact Mass402.18
IUPAC Name3-amino-3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid
SMILESNC(CC(=O)O)NC(=O)c1ccc(N2CCC(Nc3ncccn3)CC2)c(F)c1
InChIInChI=1S/C19H23FN6O3/c20-14-10-12(18(29)25-16(21)11-17(27)28)2-3-15(14)26-8-4-13(5-9-26)24-19-22-6-1-7-23-19/h1-3,6-7,10,13,16H,4-5,8-9,11,21H2,(H,25,29)(H,27,28)(H,22,23,24)
InChIKeyMDWKZAJKLCMQOU-UHFFFAOYSA-N
XLogP1.19
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 51.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

amino 3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate
CID 18469279
3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-[(4-hydroxyphenyl)sulfonylamino]propanoic acid
CID 18469185
(2S)-3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-[(4-hydroxyphenyl)sulfonylamino]propanoic acid
CID 66672236
(2S)-3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-(prop-2-enylsulfonylamino)propanoic acid;phenol
CID 174428752
3-acetamido-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid
CID 87099796
N-[1-(2-fluorophenyl)piperidin-4-yl]pyrimidin-2-amine
CID 141014633
3-[(4-methoxyphenyl)sulfonylamino]-3-[[3-methoxy-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid
CID 87099974
(2S)-2-(benzenesulfonamido)-3-[[3-fluoro-4-[(3R)-3-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid
CID 70099915
methyl 2,3-difluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoate
CID 18469248
4-[(2S)-2-amino-3-[[2,3-difluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoyl]oxysulfonylbenzoic acid
CID 87099860
4-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-fluorobenzamide
CID 115307520
4-[[(2S)-3-[[3-methoxy-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfamoyl]benzoic acid
CID 91185157

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-amino-3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid (CID 66672209) is 3-amino-3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-amino-3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-amino-3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid is NC(CC(=O)O)NC(=O)c1ccc(N2CCC(Nc3ncccn3)CC2)c(F)c1.
What is the InChIKey of 3-amino-3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid?
The InChIKey is MDWKZAJKLCMQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN6O3/c20-14-10-12(18(29)25-16(21)11-17(27)28)2-3-15(14)26-8-4-13(5-9-26)24-19-22-6-1-7-23-19/h1-3,6-7,10,13,16H,4-5,8-9,11,21H2,(H,25,29)(H,27,28)(H,22,23,24).
What are the key properties of 3-amino-3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid?
3-amino-3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid has a molecular weight of 402.43 g/mol, XLogP of 1.19, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 66672209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).