(2S)-2-[(3-fluorobenzoyl)amino]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoic acid

C15H14FN3O5 — CID 56774443

IUPAC(2S)-2-[(3-fluorobenzoyl)amino]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoic acid
SMILESCc1cn(C[C@H](NC(=O)c2cccc(F)c2)C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C15H14FN3O5/c1-8-6-19(15(24)18-12(8)20)7-11(14(22)23)17-13(21)9-3-2-4-10(16)5-9/h2-6,11H,7H2,1H3,(H,17,21)(H,22,23)(H,18,20,24)/t11-/m0/s1
InChIKeyQNTWNJIZJZDQTB-NSHDSACASA-N
MW335.29 g/mol
LogP-0.13
Rot. Bonds5

About (2S)-2-[(3-fluorobenzoyl)amino]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoic acid

(2S)-2-[(3-fluorobenzoyl)amino]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoic acid (PubChem CID 56774443) has the molecular formula C15H14FN3O5 and a molecular weight of 335.29 g/mol. Its IUPAC name is (2S)-2-[(3-fluorobenzoyl)amino]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-fluorobenzoyl)amino]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoic acid
PubChem CID56774443
Molecular FormulaC15H14FN3O5
Molecular Weight335.29 g/mol
Exact Mass335.09
IUPAC Name(2S)-2-[(3-fluorobenzoyl)amino]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoic acid
SMILESCc1cn(C[C@H](NC(=O)c2cccc(F)c2)C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C15H14FN3O5/c1-8-6-19(15(24)18-12(8)20)7-11(14(22)23)17-13(21)9-3-2-4-10(16)5-9/h2-6,11H,7H2,1H3,(H,17,21)(H,22,23)(H,18,20,24)/t11-/m0/s1
InChIKeyQNTWNJIZJZDQTB-NSHDSACASA-N
XLogP-0.13
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-fluorobenzoyl)amino]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoic acid?
The IUPAC name of (2S)-2-[(3-fluorobenzoyl)amino]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoic acid (CID 56774443) is (2S)-2-[(3-fluorobenzoyl)amino]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[(3-fluorobenzoyl)amino]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoic acid?
The canonical SMILES for (2S)-2-[(3-fluorobenzoyl)amino]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoic acid is Cc1cn(C[C@H](NC(=O)c2cccc(F)c2)C(=O)O)c(=O)[nH]c1=O.
What is the InChIKey of (2S)-2-[(3-fluorobenzoyl)amino]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoic acid?
The InChIKey is QNTWNJIZJZDQTB-NSHDSACASA-N. The full InChI is InChI=1S/C15H14FN3O5/c1-8-6-19(15(24)18-12(8)20)7-11(14(22)23)17-13(21)9-3-2-4-10(16)5-9/h2-6,11H,7H2,1H3,(H,17,21)(H,22,23)(H,18,20,24)/t11-/m0/s1.
What are the key properties of (2S)-2-[(3-fluorobenzoyl)amino]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoic acid?
(2S)-2-[(3-fluorobenzoyl)amino]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoic acid has a molecular weight of 335.29 g/mol, XLogP of -0.13, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-fluorobenzoyl)amino]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoic acid is sourced from PubChem (CID 56774443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).