(2S)-2-(cyclohexylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid

C15H23N3O4 — CID 56774488

IUPAC(2S)-2-(cyclohexylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid
SMILESCCc1cn(C[C@H](NC2CCCCC2)C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C15H23N3O4/c1-2-10-8-18(15(22)17-13(10)19)9-12(14(20)21)16-11-6-4-3-5-7-11/h8,11-12,16H,2-7,9H2,1H3,(H,20,21)(H,17,19,22)/t12-/m0/s1
InChIKeyDREHZZMYIRLXDD-LBPRGKRZSA-N
MW309.37 g/mol
LogP0.47
Rot. Bonds6

About (2S)-2-(cyclohexylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid

(2S)-2-(cyclohexylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid (PubChem CID 56774488) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is (2S)-2-(cyclohexylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(cyclohexylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid
PubChem CID56774488
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC Name(2S)-2-(cyclohexylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid
SMILESCCc1cn(C[C@H](NC2CCCCC2)C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C15H23N3O4/c1-2-10-8-18(15(22)17-13(10)19)9-12(14(20)21)16-11-6-4-3-5-7-11/h8,11-12,16H,2-7,9H2,1H3,(H,20,21)(H,17,19,22)/t12-/m0/s1
InChIKeyDREHZZMYIRLXDD-LBPRGKRZSA-N
XLogP0.47
TPSA104.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 50.47
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-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid?
The IUPAC name of (2S)-2-(cyclohexylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid (CID 56774488) is (2S)-2-(cyclohexylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(cyclohexylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid?
The canonical SMILES for (2S)-2-(cyclohexylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid is CCc1cn(C[C@H](NC2CCCCC2)C(=O)O)c(=O)[nH]c1=O.
What is the InChIKey of (2S)-2-(cyclohexylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid?
The InChIKey is DREHZZMYIRLXDD-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H23N3O4/c1-2-10-8-18(15(22)17-13(10)19)9-12(14(20)21)16-11-6-4-3-5-7-11/h8,11-12,16H,2-7,9H2,1H3,(H,20,21)(H,17,19,22)/t12-/m0/s1.
What are the key properties of (2S)-2-(cyclohexylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid?
(2S)-2-(cyclohexylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid has a molecular weight of 309.37 g/mol, XLogP of 0.47, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cyclohexylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid is sourced from PubChem (CID 56774488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).