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

C13H19N3O4 — CID 11044198

IUPAC2-[(1S,3S,4S)-3-amino-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclohexyl]acetic acid
SMILESCc1cn([C@H]2CC[C@H](CC(=O)O)C[C@@H]2N)c(=O)[nH]c1=O
InChIInChI=1S/C13H19N3O4/c1-7-6-16(13(20)15-12(7)19)10-3-2-8(4-9(10)14)5-11(17)18/h6,8-10H,2-5,14H2,1H3,(H,17,18)(H,15,19,20)/t8-,9-,10-/m0/s1
InChIKeyKOJUDRJBJIUQOD-GUBZILKMSA-N
MW281.31 g/mol
LogP-0.01
Rot. Bonds3

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

2-[(1S,3S,4S)-3-amino-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclohexyl]acetic acid (PubChem CID 11044198) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-[(1S,3S,4S)-3-amino-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[(1S,3S,4S)-3-amino-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclohexyl]acetic acid
PubChem CID11044198
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name2-[(1S,3S,4S)-3-amino-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclohexyl]acetic acid
SMILESCc1cn([C@H]2CC[C@H](CC(=O)O)C[C@@H]2N)c(=O)[nH]c1=O
InChIInChI=1S/C13H19N3O4/c1-7-6-16(13(20)15-12(7)19)10-3-2-8(4-9(10)14)5-11(17)18/h6,8-10H,2-5,14H2,1H3,(H,17,18)(H,15,19,20)/t8-,9-,10-/m0/s1
InChIKeyKOJUDRJBJIUQOD-GUBZILKMSA-N
XLogP-0.01
TPSA118.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[(1S,3S,4S)-3-amino-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclohexyl]acetic acid with MolForge

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Related Compounds

2-[(1R,3R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid
CID 10068403
2-[3-Amino-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclohexyl]acetic acid
CID 9838638
2-[(1R,3R,4R)-4-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dioxopyrimidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid
CID 10028169
2-[(1S,3S,4S)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid
CID 11728645
2-[3-Amino-4-(2,4-dioxopyrimidin-1-yl)cyclohexyl]acetic acid
CID 23439292
2-[4-(5-Methyl-2,4-dioxopyrimidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid
CID 23439293
2-[(1R,3S,4S)-3-(methylamino)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclohexyl]acetic acid
CID 60131862
2-[(1R,3S,4S)-4-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-3-(methylamino)cyclohexyl]acetic acid
CID 60131869
2-[(1R,3S,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid
CID 67552747
2-[(4S)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid
CID 69220107
2-[(1R,3S,4R)-4-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dioxopyrimidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid
CID 69874627
2-[(1R,3S,4R)-3-(methylamino)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclohexyl]acetic acid
CID 91036461

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3S,4S)-3-amino-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclohexyl]acetic acid?
The IUPAC name of 2-[(1S,3S,4S)-3-amino-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclohexyl]acetic acid (CID 11044198) is 2-[(1S,3S,4S)-3-amino-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclohexyl]acetic acid.
What is the SMILES notation for 2-[(1S,3S,4S)-3-amino-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclohexyl]acetic acid?
The canonical SMILES for 2-[(1S,3S,4S)-3-amino-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclohexyl]acetic acid is Cc1cn([C@H]2CC[C@H](CC(=O)O)C[C@@H]2N)c(=O)[nH]c1=O.
What is the InChIKey of 2-[(1S,3S,4S)-3-amino-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclohexyl]acetic acid?
The InChIKey is KOJUDRJBJIUQOD-GUBZILKMSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-7-6-16(13(20)15-12(7)19)10-3-2-8(4-9(10)14)5-11(17)18/h6,8-10H,2-5,14H2,1H3,(H,17,18)(H,15,19,20)/t8-,9-,10-/m0/s1.
What are the key properties of 2-[(1S,3S,4S)-3-amino-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclohexyl]acetic acid?
2-[(1S,3S,4S)-3-amino-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclohexyl]acetic acid has a molecular weight of 281.31 g/mol, XLogP of -0.01, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3S,4S)-3-amino-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclohexyl]acetic acid is sourced from PubChem (CID 11044198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).