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

C18H27N3O6 — CID 11728645

IUPAC2-[(1S,3S,4S)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid
SMILESCc1cn([C@H]2CC[C@H](CC(=O)O)C[C@@H]2NC(=O)OC(C)(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C18H27N3O6/c1-10-9-21(16(25)20-15(10)24)13-6-5-11(8-14(22)23)7-12(13)19-17(26)27-18(2,3)4/h9,11-13H,5-8H2,1-4H3,(H,19,26)(H,22,23)(H,20,24,25)/t11-,12-,13-/m0/s1
InChIKeyYDWLNZWASSDIDZ-AVGNSLFASA-N
MW381.43 g/mol
LogP1.55
Rot. Bonds4

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

2-[(1S,3S,4S)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid (PubChem CID 11728645) has the molecular formula C18H27N3O6 and a molecular weight of 381.43 g/mol. Its IUPAC name is 2-[(1S,3S,4S)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[(1S,3S,4S)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid
PubChem CID11728645
Molecular FormulaC18H27N3O6
Molecular Weight381.43 g/mol
Exact Mass381.19
IUPAC Name2-[(1S,3S,4S)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid
SMILESCc1cn([C@H]2CC[C@H](CC(=O)O)C[C@@H]2NC(=O)OC(C)(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C18H27N3O6/c1-10-9-21(16(25)20-15(10)24)13-6-5-11(8-14(22)23)7-12(13)19-17(26)27-18(2,3)4/h9,11-13H,5-8H2,1-4H3,(H,19,26)(H,22,23)(H,20,24,25)/t11-,12-,13-/m0/s1
InChIKeyYDWLNZWASSDIDZ-AVGNSLFASA-N
XLogP1.55
TPSA130.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3S,4S)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid?
The IUPAC name of 2-[(1S,3S,4S)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid (CID 11728645) is 2-[(1S,3S,4S)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[(1S,3S,4S)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid?
The canonical SMILES for 2-[(1S,3S,4S)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid is Cc1cn([C@H]2CC[C@H](CC(=O)O)C[C@@H]2NC(=O)OC(C)(C)C)c(=O)[nH]c1=O.
What is the InChIKey of 2-[(1S,3S,4S)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid?
The InChIKey is YDWLNZWASSDIDZ-AVGNSLFASA-N. The full InChI is InChI=1S/C18H27N3O6/c1-10-9-21(16(25)20-15(10)24)13-6-5-11(8-14(22)23)7-12(13)19-17(26)27-18(2,3)4/h9,11-13H,5-8H2,1-4H3,(H,19,26)(H,22,23)(H,20,24,25)/t11-,12-,13-/m0/s1.
What are the key properties of 2-[(1S,3S,4S)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid?
2-[(1S,3S,4S)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid has a molecular weight of 381.43 g/mol, XLogP of 1.55, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3S,4S)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid is sourced from PubChem (CID 11728645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).