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

C15H22N4O5 — CID 18394442

IUPAC2-[[(1S,2S)-2-aminocyclohexyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid
SMILESCc1cn(CC(=O)N(CC(=O)O)[C@H]2CCCC[C@@H]2N)c(=O)[nH]c1=O
InChIInChI=1S/C15H22N4O5/c1-9-6-18(15(24)17-14(9)23)7-12(20)19(8-13(21)22)11-5-3-2-4-10(11)16/h6,10-11H,2-5,7-8,16H2,1H3,(H,21,22)(H,17,23,24)/t10-,11-/m0/s1
InChIKeyWIBUJAMRDGCEOJ-QWRGUYRKSA-N
MW338.36 g/mol
LogP-0.97
Rot. Bonds5

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

2-[[(1S,2S)-2-aminocyclohexyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid (PubChem CID 18394442) has the molecular formula C15H22N4O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is 2-[[(1S,2S)-2-aminocyclohexyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(1S,2S)-2-aminocyclohexyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid
PubChem CID18394442
Molecular FormulaC15H22N4O5
Molecular Weight338.36 g/mol
Exact Mass338.16
IUPAC Name2-[[(1S,2S)-2-aminocyclohexyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid
SMILESCc1cn(CC(=O)N(CC(=O)O)[C@H]2CCCC[C@@H]2N)c(=O)[nH]c1=O
InChIInChI=1S/C15H22N4O5/c1-9-6-18(15(24)17-14(9)23)7-12(20)19(8-13(21)22)11-5-3-2-4-10(11)16/h6,10-11H,2-5,7-8,16H2,1H3,(H,21,22)(H,17,23,24)/t10-,11-/m0/s1
InChIKeyWIBUJAMRDGCEOJ-QWRGUYRKSA-N
XLogP-0.97
TPSA138.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 5-0.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2S)-2-aminocyclohexyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid?
The IUPAC name of 2-[[(1S,2S)-2-aminocyclohexyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid (CID 18394442) is 2-[[(1S,2S)-2-aminocyclohexyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[(1S,2S)-2-aminocyclohexyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid?
The canonical SMILES for 2-[[(1S,2S)-2-aminocyclohexyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid is Cc1cn(CC(=O)N(CC(=O)O)[C@H]2CCCC[C@@H]2N)c(=O)[nH]c1=O.
What is the InChIKey of 2-[[(1S,2S)-2-aminocyclohexyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid?
The InChIKey is WIBUJAMRDGCEOJ-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H22N4O5/c1-9-6-18(15(24)17-14(9)23)7-12(20)19(8-13(21)22)11-5-3-2-4-10(11)16/h6,10-11H,2-5,7-8,16H2,1H3,(H,21,22)(H,17,23,24)/t10-,11-/m0/s1.
What are the key properties of 2-[[(1S,2S)-2-aminocyclohexyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid?
2-[[(1S,2S)-2-aminocyclohexyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid has a molecular weight of 338.36 g/mol, XLogP of -0.97, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2S)-2-aminocyclohexyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid is sourced from PubChem (CID 18394442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).