(2S)-2-(cyclohexanecarbonylamino)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid

C14H18FN3O5 — CID 56774496

IUPAC(2S)-2-(cyclohexanecarbonylamino)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid
SMILESO=C(N[C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(=O)O)C1CCCCC1
InChIInChI=1S/C14H18FN3O5/c15-9-6-18(14(23)17-12(9)20)7-10(13(21)22)16-11(19)8-4-2-1-3-5-8/h6,8,10H,1-5,7H2,(H,16,19)(H,21,22)(H,17,20,23)/t10-/m0/s1
InChIKeyMREJHSFZJPFEQR-JTQLQIEISA-N
MW327.31 g/mol
LogP-0.17
Rot. Bonds5

About (2S)-2-(cyclohexanecarbonylamino)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid

(2S)-2-(cyclohexanecarbonylamino)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid (PubChem CID 56774496) has the molecular formula C14H18FN3O5 and a molecular weight of 327.31 g/mol. Its IUPAC name is (2S)-2-(cyclohexanecarbonylamino)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(cyclohexanecarbonylamino)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid
PubChem CID56774496
Molecular FormulaC14H18FN3O5
Molecular Weight327.31 g/mol
Exact Mass327.12
IUPAC Name(2S)-2-(cyclohexanecarbonylamino)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid
SMILESO=C(N[C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(=O)O)C1CCCCC1
InChIInChI=1S/C14H18FN3O5/c15-9-6-18(14(23)17-12(9)20)7-10(13(21)22)16-11(19)8-4-2-1-3-5-8/h6,8,10H,1-5,7H2,(H,16,19)(H,21,22)(H,17,20,23)/t10-/m0/s1
InChIKeyMREJHSFZJPFEQR-JTQLQIEISA-N
XLogP-0.17
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyclohexanecarbonylamino)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid?
The IUPAC name of (2S)-2-(cyclohexanecarbonylamino)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid (CID 56774496) is (2S)-2-(cyclohexanecarbonylamino)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(cyclohexanecarbonylamino)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid?
The canonical SMILES for (2S)-2-(cyclohexanecarbonylamino)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid is O=C(N[C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(=O)O)C1CCCCC1.
What is the InChIKey of (2S)-2-(cyclohexanecarbonylamino)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid?
The InChIKey is MREJHSFZJPFEQR-JTQLQIEISA-N. The full InChI is InChI=1S/C14H18FN3O5/c15-9-6-18(14(23)17-12(9)20)7-10(13(21)22)16-11(19)8-4-2-1-3-5-8/h6,8,10H,1-5,7H2,(H,16,19)(H,21,22)(H,17,20,23)/t10-/m0/s1.
What are the key properties of (2S)-2-(cyclohexanecarbonylamino)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid?
(2S)-2-(cyclohexanecarbonylamino)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid has a molecular weight of 327.31 g/mol, XLogP of -0.17, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cyclohexanecarbonylamino)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid is sourced from PubChem (CID 56774496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).