(2R)-3-[[2-fluoro-4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-methylpropanoic acid

C20H28FN5O3 — CID 59042637

IUPAC(2R)-3-[[2-fluoro-4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-methylpropanoic acid
SMILESC[C@H](CNC(=O)c1ccc(N2CCCC(NC3=NCCCN3)C2)cc1F)C(=O)O
InChIInChI=1S/C20H28FN5O3/c1-13(19(28)29)11-24-18(27)16-6-5-15(10-17(16)21)26-9-2-4-14(12-26)25-20-22-7-3-8-23-20/h5-6,10,13-14H,2-4,7-9,11-12H2,1H3,(H,24,27)(H,28,29)(H2,22,23,25)/t13-,14?/m1/s1
InChIKeyAQSVTJXYTZZYHI-KWCCSABGSA-N
MW405.47 g/mol
LogP1.18
Rot. Bonds6

About (2R)-3-[[2-fluoro-4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-methylpropanoic acid

(2R)-3-[[2-fluoro-4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-methylpropanoic acid (PubChem CID 59042637) has the molecular formula C20H28FN5O3 and a molecular weight of 405.47 g/mol. Its IUPAC name is (2R)-3-[[2-fluoro-4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2R)-3-[[2-fluoro-4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-methylpropanoic acid
PubChem CID59042637
Molecular FormulaC20H28FN5O3
Molecular Weight405.47 g/mol
Exact Mass405.22
IUPAC Name(2R)-3-[[2-fluoro-4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-methylpropanoic acid
SMILESC[C@H](CNC(=O)c1ccc(N2CCCC(NC3=NCCCN3)C2)cc1F)C(=O)O
InChIInChI=1S/C20H28FN5O3/c1-13(19(28)29)11-24-18(27)16-6-5-15(10-17(16)21)26-9-2-4-14(12-26)25-20-22-7-3-8-23-20/h5-6,10,13-14H,2-4,7-9,11-12H2,1H3,(H,24,27)(H,28,29)(H2,22,23,25)/t13-,14?/m1/s1
InChIKeyAQSVTJXYTZZYHI-KWCCSABGSA-N
XLogP1.18
TPSA106.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 51.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[2-fluoro-4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-methylpropanoic acid?
The IUPAC name of (2R)-3-[[2-fluoro-4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-methylpropanoic acid (CID 59042637) is (2R)-3-[[2-fluoro-4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for (2R)-3-[[2-fluoro-4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-methylpropanoic acid?
The canonical SMILES for (2R)-3-[[2-fluoro-4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-methylpropanoic acid is C[C@H](CNC(=O)c1ccc(N2CCCC(NC3=NCCCN3)C2)cc1F)C(=O)O.
What is the InChIKey of (2R)-3-[[2-fluoro-4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-methylpropanoic acid?
The InChIKey is AQSVTJXYTZZYHI-KWCCSABGSA-N. The full InChI is InChI=1S/C20H28FN5O3/c1-13(19(28)29)11-24-18(27)16-6-5-15(10-17(16)21)26-9-2-4-14(12-26)25-20-22-7-3-8-23-20/h5-6,10,13-14H,2-4,7-9,11-12H2,1H3,(H,24,27)(H,28,29)(H2,22,23,25)/t13-,14?/m1/s1.
What are the key properties of (2R)-3-[[2-fluoro-4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-methylpropanoic acid?
(2R)-3-[[2-fluoro-4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-methylpropanoic acid has a molecular weight of 405.47 g/mol, XLogP of 1.18, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[2-fluoro-4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 59042637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).