(2R)-4-methyl-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pentanoic acid

C20H32N4O7 — CID 15407984

IUPAC(2R)-4-methyl-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pentanoic acid
SMILESCc1cn(CC(=O)N(CCNC(=O)OC(C)(C)C)[C@H](CC(C)C)C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C20H32N4O7/c1-12(2)9-14(17(27)28)24(8-7-21-19(30)31-20(4,5)6)15(25)11-23-10-13(3)16(26)22-18(23)29/h10,12,14H,7-9,11H2,1-6H3,(H,21,30)(H,27,28)(H,22,26,29)/t14-/m1/s1
InChIKeyAABUFLIBZNEPIX-CQSZACIVSA-N
MW440.50 g/mol
LogP0.70
Rot. Bonds9

About (2R)-4-methyl-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pentanoic acid

(2R)-4-methyl-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pentanoic acid (PubChem CID 15407984) has the molecular formula C20H32N4O7 and a molecular weight of 440.50 g/mol. Its IUPAC name is (2R)-4-methyl-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2R)-4-methyl-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pentanoic acid
PubChem CID15407984
Molecular FormulaC20H32N4O7
Molecular Weight440.50 g/mol
Exact Mass440.23
IUPAC Name(2R)-4-methyl-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pentanoic acid
SMILESCc1cn(CC(=O)N(CCNC(=O)OC(C)(C)C)[C@H](CC(C)C)C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C20H32N4O7/c1-12(2)9-14(17(27)28)24(8-7-21-19(30)31-20(4,5)6)15(25)11-23-10-13(3)16(26)22-18(23)29/h10,12,14H,7-9,11H2,1-6H3,(H,21,30)(H,27,28)(H,22,26,29)/t14-/m1/s1
InChIKeyAABUFLIBZNEPIX-CQSZACIVSA-N
XLogP0.70
TPSA150.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-methyl-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pentanoic acid?
The IUPAC name of (2R)-4-methyl-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pentanoic acid (CID 15407984) is (2R)-4-methyl-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pentanoic acid.
What is the SMILES notation for (2R)-4-methyl-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pentanoic acid?
The canonical SMILES for (2R)-4-methyl-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pentanoic acid is Cc1cn(CC(=O)N(CCNC(=O)OC(C)(C)C)[C@H](CC(C)C)C(=O)O)c(=O)[nH]c1=O.
What is the InChIKey of (2R)-4-methyl-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pentanoic acid?
The InChIKey is AABUFLIBZNEPIX-CQSZACIVSA-N. The full InChI is InChI=1S/C20H32N4O7/c1-12(2)9-14(17(27)28)24(8-7-21-19(30)31-20(4,5)6)15(25)11-23-10-13(3)16(26)22-18(23)29/h10,12,14H,7-9,11H2,1-6H3,(H,21,30)(H,27,28)(H,22,26,29)/t14-/m1/s1.
What are the key properties of (2R)-4-methyl-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pentanoic acid?
(2R)-4-methyl-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pentanoic acid has a molecular weight of 440.50 g/mol, XLogP of 0.70, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methyl-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pentanoic acid is sourced from PubChem (CID 15407984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).