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

C20H29FN6O3 — CID 70154706

IUPAC(2S)-2-(ethylamino)-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]benzoyl]amino]propanoic acid
SMILESCCN[C@@H](CNC(=O)c1ccc(N2CCN(C3=NCCCN3)CC2)c(F)c1)C(=O)O
InChIInChI=1S/C20H29FN6O3/c1-2-22-16(19(29)30)13-25-18(28)14-4-5-17(15(21)12-14)26-8-10-27(11-9-26)20-23-6-3-7-24-20/h4-5,12,16,22H,2-3,6-11,13H2,1H3,(H,23,24)(H,25,28)(H,29,30)/t16-/m0/s1
InChIKeyINQCYHYWVIXQPZ-INIZCTEOSA-N
MW420.49 g/mol
LogP0.09
Rot. Bonds7

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

(2S)-2-(ethylamino)-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]benzoyl]amino]propanoic acid (PubChem CID 70154706) has the molecular formula C20H29FN6O3 and a molecular weight of 420.49 g/mol. Its IUPAC name is (2S)-2-(ethylamino)-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(ethylamino)-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]benzoyl]amino]propanoic acid
PubChem CID70154706
Molecular FormulaC20H29FN6O3
Molecular Weight420.49 g/mol
Exact Mass420.23
IUPAC Name(2S)-2-(ethylamino)-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]benzoyl]amino]propanoic acid
SMILESCCN[C@@H](CNC(=O)c1ccc(N2CCN(C3=NCCCN3)CC2)c(F)c1)C(=O)O
InChIInChI=1S/C20H29FN6O3/c1-2-22-16(19(29)30)13-25-18(28)14-4-5-17(15(21)12-14)26-8-10-27(11-9-26)20-23-6-3-7-24-20/h4-5,12,16,22H,2-3,6-11,13H2,1H3,(H,23,24)(H,25,28)(H,29,30)/t16-/m0/s1
InChIKeyINQCYHYWVIXQPZ-INIZCTEOSA-N
XLogP0.09
TPSA109.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 50.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(ethylamino)-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-(ethylamino)-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]benzoyl]amino]propanoic acid (CID 70154706) is (2S)-2-(ethylamino)-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-(ethylamino)-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-(ethylamino)-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]benzoyl]amino]propanoic acid is CCN[C@@H](CNC(=O)c1ccc(N2CCN(C3=NCCCN3)CC2)c(F)c1)C(=O)O.
What is the InChIKey of (2S)-2-(ethylamino)-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]benzoyl]amino]propanoic acid?
The InChIKey is INQCYHYWVIXQPZ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H29FN6O3/c1-2-22-16(19(29)30)13-25-18(28)14-4-5-17(15(21)12-14)26-8-10-27(11-9-26)20-23-6-3-7-24-20/h4-5,12,16,22H,2-3,6-11,13H2,1H3,(H,23,24)(H,25,28)(H,29,30)/t16-/m0/s1.
What are the key properties of (2S)-2-(ethylamino)-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]benzoyl]amino]propanoic acid?
(2S)-2-(ethylamino)-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]benzoyl]amino]propanoic acid has a molecular weight of 420.49 g/mol, XLogP of 0.09, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(ethylamino)-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 70154706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).