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

C21H29FN6O4 — CID 66672046

IUPAC(2S)-2-acetamido-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid
SMILESCC(=O)N[C@@H](CNC(=O)c1ccc(N2CCC(NC3=NCCCN3)CC2)c(F)c1)C(=O)O
InChIInChI=1S/C21H29FN6O4/c1-13(29)26-17(20(31)32)12-25-19(30)14-3-4-18(16(22)11-14)28-9-5-15(6-10-28)27-21-23-7-2-8-24-21/h3-4,11,15,17H,2,5-10,12H2,1H3,(H,25,30)(H,26,29)(H,31,32)(H2,23,24,27)/t17-/m0/s1
InChIKeyABWTUODYIGSCEU-KRWDZBQOSA-N
MW448.50 g/mol
LogP0.05
Rot. Bonds7

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

(2S)-2-acetamido-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid (PubChem CID 66672046) has the molecular formula C21H29FN6O4 and a molecular weight of 448.50 g/mol. Its IUPAC name is (2S)-2-acetamido-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid
PubChem CID66672046
Molecular FormulaC21H29FN6O4
Molecular Weight448.50 g/mol
Exact Mass448.22
IUPAC Name(2S)-2-acetamido-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid
SMILESCC(=O)N[C@@H](CNC(=O)c1ccc(N2CCC(NC3=NCCCN3)CC2)c(F)c1)C(=O)O
InChIInChI=1S/C21H29FN6O4/c1-13(29)26-17(20(31)32)12-25-19(30)14-3-4-18(16(22)11-14)28-9-5-15(6-10-28)27-21-23-7-2-8-24-21/h3-4,11,15,17H,2,5-10,12H2,1H3,(H,25,30)(H,26,29)(H,31,32)(H2,23,24,27)/t17-/m0/s1
InChIKeyABWTUODYIGSCEU-KRWDZBQOSA-N
XLogP0.05
TPSA135.16 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 50.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-acetamido-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid (CID 66672046) is (2S)-2-acetamido-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-acetamido-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-acetamido-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid is CC(=O)N[C@@H](CNC(=O)c1ccc(N2CCC(NC3=NCCCN3)CC2)c(F)c1)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid?
The InChIKey is ABWTUODYIGSCEU-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H29FN6O4/c1-13(29)26-17(20(31)32)12-25-19(30)14-3-4-18(16(22)11-14)28-9-5-15(6-10-28)27-21-23-7-2-8-24-21/h3-4,11,15,17H,2,5-10,12H2,1H3,(H,25,30)(H,26,29)(H,31,32)(H2,23,24,27)/t17-/m0/s1.
What are the key properties of (2S)-2-acetamido-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid?
(2S)-2-acetamido-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid has a molecular weight of 448.50 g/mol, XLogP of 0.05, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 66672046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).