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

C20H30N4O7 — CID 18394440

IUPAC2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]acetic acid
SMILESCc1cn(CC(=O)N(CC(=O)O)[C@H]2CCCC[C@@H]2NC(=O)OC(C)(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C20H30N4O7/c1-12-9-23(18(29)22-17(12)28)10-15(25)24(11-16(26)27)14-8-6-5-7-13(14)21-19(30)31-20(2,3)4/h9,13-14H,5-8,10-11H2,1-4H3,(H,21,30)(H,26,27)(H,22,28,29)/t13-,14-/m0/s1
InChIKeyUEJYGYMIRQKMQJ-KBPBESRZSA-N
MW438.48 g/mol
LogP0.59
Rot. Bonds6

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

2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]acetic acid (PubChem CID 18394440) has the molecular formula C20H30N4O7 and a molecular weight of 438.48 g/mol. Its IUPAC name is 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]acetic acid
PubChem CID18394440
Molecular FormulaC20H30N4O7
Molecular Weight438.48 g/mol
Exact Mass438.21
IUPAC Name2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]acetic acid
SMILESCc1cn(CC(=O)N(CC(=O)O)[C@H]2CCCC[C@@H]2NC(=O)OC(C)(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C20H30N4O7/c1-12-9-23(18(29)22-17(12)28)10-15(25)24(11-16(26)27)14-8-6-5-7-13(14)21-19(30)31-20(2,3)4/h9,13-14H,5-8,10-11H2,1-4H3,(H,21,30)(H,26,27)(H,22,28,29)/t13-,14-/m0/s1
InChIKeyUEJYGYMIRQKMQJ-KBPBESRZSA-N
XLogP0.59
TPSA150.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]acetic acid?
The IUPAC name of 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]acetic acid (CID 18394440) is 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]acetic acid?
The canonical SMILES for 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]acetic acid is Cc1cn(CC(=O)N(CC(=O)O)[C@H]2CCCC[C@@H]2NC(=O)OC(C)(C)C)c(=O)[nH]c1=O.
What is the InChIKey of 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]acetic acid?
The InChIKey is UEJYGYMIRQKMQJ-KBPBESRZSA-N. The full InChI is InChI=1S/C20H30N4O7/c1-12-9-23(18(29)22-17(12)28)10-15(25)24(11-16(26)27)14-8-6-5-7-13(14)21-19(30)31-20(2,3)4/h9,13-14H,5-8,10-11H2,1-4H3,(H,21,30)(H,26,27)(H,22,28,29)/t13-,14-/m0/s1.
What are the key properties of 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]acetic acid?
2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]acetic acid has a molecular weight of 438.48 g/mol, XLogP of 0.59, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]acetic acid is sourced from PubChem (CID 18394440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).