(2S)-2-(cyclohexylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid

C13H19N3O4 — CID 56774534

IUPAC(2S)-2-(cyclohexylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid
SMILESO=C(O)[C@H](Cn1ccc(=O)[nH]c1=O)NC1CCCCC1
InChIInChI=1S/C13H19N3O4/c17-11-6-7-16(13(20)15-11)8-10(12(18)19)14-9-4-2-1-3-5-9/h6-7,9-10,14H,1-5,8H2,(H,18,19)(H,15,17,20)/t10-/m0/s1
InChIKeyZQNOFPBVNOHLRX-JTQLQIEISA-N
MW281.31 g/mol
LogP-0.09
Rot. Bonds5

About (2S)-2-(cyclohexylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid

(2S)-2-(cyclohexylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid (PubChem CID 56774534) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is (2S)-2-(cyclohexylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(cyclohexylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid
PubChem CID56774534
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name(2S)-2-(cyclohexylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid
SMILESO=C(O)[C@H](Cn1ccc(=O)[nH]c1=O)NC1CCCCC1
InChIInChI=1S/C13H19N3O4/c17-11-6-7-16(13(20)15-11)8-10(12(18)19)14-9-4-2-1-3-5-9/h6-7,9-10,14H,1-5,8H2,(H,18,19)(H,15,17,20)/t10-/m0/s1
InChIKeyZQNOFPBVNOHLRX-JTQLQIEISA-N
XLogP-0.09
TPSA104.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyclohexylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid?
The IUPAC name of (2S)-2-(cyclohexylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid (CID 56774534) is (2S)-2-(cyclohexylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(cyclohexylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid?
The canonical SMILES for (2S)-2-(cyclohexylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid is O=C(O)[C@H](Cn1ccc(=O)[nH]c1=O)NC1CCCCC1.
What is the InChIKey of (2S)-2-(cyclohexylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid?
The InChIKey is ZQNOFPBVNOHLRX-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19N3O4/c17-11-6-7-16(13(20)15-11)8-10(12(18)19)14-9-4-2-1-3-5-9/h6-7,9-10,14H,1-5,8H2,(H,18,19)(H,15,17,20)/t10-/m0/s1.
What are the key properties of (2S)-2-(cyclohexylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid?
(2S)-2-(cyclohexylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid has a molecular weight of 281.31 g/mol, XLogP of -0.09, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cyclohexylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid is sourced from PubChem (CID 56774534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).