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

C18H25FN6O3 — CID 70154523

IUPAC(2S)-2-amino-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]benzoyl]amino]propanoic acid
SMILESN[C@@H](CNC(=O)c1ccc(N2CCN(C3=NCCCN3)CC2)c(F)c1)C(=O)O
InChIInChI=1S/C18H25FN6O3/c19-13-10-12(16(26)23-11-14(20)17(27)28)2-3-15(13)24-6-8-25(9-7-24)18-21-4-1-5-22-18/h2-3,10,14H,1,4-9,11,20H2,(H,21,22)(H,23,26)(H,27,28)/t14-/m0/s1
InChIKeyGIZLRMROVUKURR-AWEZNQCLSA-N
MW392.44 g/mol
LogP-0.56
Rot. Bonds5

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

(2S)-2-amino-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]benzoyl]amino]propanoic acid (PubChem CID 70154523) has the molecular formula C18H25FN6O3 and a molecular weight of 392.44 g/mol. Its IUPAC name is (2S)-2-amino-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-amino-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]benzoyl]amino]propanoic acid
PubChem CID70154523
Molecular FormulaC18H25FN6O3
Molecular Weight392.44 g/mol
Exact Mass392.20
IUPAC Name(2S)-2-amino-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]benzoyl]amino]propanoic acid
SMILESN[C@@H](CNC(=O)c1ccc(N2CCN(C3=NCCCN3)CC2)c(F)c1)C(=O)O
InChIInChI=1S/C18H25FN6O3/c19-13-10-12(16(26)23-11-14(20)17(27)28)2-3-15(13)24-6-8-25(9-7-24)18-21-4-1-5-22-18/h2-3,10,14H,1,4-9,11,20H2,(H,21,22)(H,23,26)(H,27,28)/t14-/m0/s1
InChIKeyGIZLRMROVUKURR-AWEZNQCLSA-N
XLogP-0.56
TPSA123.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 5-0.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

Tetrahydrofolic acid
CID 135444742
Leucovorin
CID 135403648
L-Methylfolate
CID 135398561
Ascorbic acid; biotin; cyanocobalamin; dexpanthenol; ergocalciferol; folic acid; niacinamide; pyridoxine hydrochloride; riboflavin 5'-phosphate sodium; thiamine hydrochloride; vitamin A; vitamin E
CID 135665655
L-Folinic acid
CID 135398559
Calcium Folinate
CID 135430945
N5-methylfolate
CID 135483998
5-Methyltetrahydrofolic acid
CID 135415868
(3H)N5-methylfolate
CID 135402010
(6S)-5,6,7,8-tetrahydrofolic acid
CID 135398650
10-Formyltetrahydrofolate
CID 135450591
6R-Tetrahydrofolic acid
CID 135415876

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-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-amino-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]benzoyl]amino]propanoic acid (CID 70154523) is (2S)-2-amino-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-amino-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-amino-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]benzoyl]amino]propanoic acid is N[C@@H](CNC(=O)c1ccc(N2CCN(C3=NCCCN3)CC2)c(F)c1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]benzoyl]amino]propanoic acid?
The InChIKey is GIZLRMROVUKURR-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H25FN6O3/c19-13-10-12(16(26)23-11-14(20)17(27)28)2-3-15(13)24-6-8-25(9-7-24)18-21-4-1-5-22-18/h2-3,10,14H,1,4-9,11,20H2,(H,21,22)(H,23,26)(H,27,28)/t14-/m0/s1.
What are the key properties of (2S)-2-amino-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]benzoyl]amino]propanoic acid?
(2S)-2-amino-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]benzoyl]amino]propanoic acid has a molecular weight of 392.44 g/mol, XLogP of -0.56, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 70154523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).