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

C17H26N4O7 — CID 91047757

IUPAC(2R)-5-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
SMILESCc1cn(CC(=O)N(C(=O)OC(C)(C)C)[C@H](CCCN)C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C17H26N4O7/c1-10-8-20(15(26)19-13(10)23)9-12(22)21(16(27)28-17(2,3)4)11(14(24)25)6-5-7-18/h8,11H,5-7,9,18H2,1-4H3,(H,24,25)(H,19,23,26)/t11-/m1/s1
InChIKeyRXZRGBGKQOOLGX-LLVKDONJSA-N
MW398.42 g/mol
LogP-0.20
Rot. Bonds7

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

(2R)-5-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid (PubChem CID 91047757) has the molecular formula C17H26N4O7 and a molecular weight of 398.42 g/mol. Its IUPAC name is (2R)-5-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2R)-5-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
PubChem CID91047757
Molecular FormulaC17H26N4O7
Molecular Weight398.42 g/mol
Exact Mass398.18
IUPAC Name(2R)-5-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
SMILESCc1cn(CC(=O)N(C(=O)OC(C)(C)C)[C@H](CCCN)C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C17H26N4O7/c1-10-8-20(15(26)19-13(10)23)9-12(22)21(16(27)28-17(2,3)4)11(14(24)25)6-5-7-18/h8,11H,5-7,9,18H2,1-4H3,(H,24,25)(H,19,23,26)/t11-/m1/s1
InChIKeyRXZRGBGKQOOLGX-LLVKDONJSA-N
XLogP-0.20
TPSA164.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R)-5-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[(2S)-2-amino-5-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]-5-oxopentanoyl]-methylamino]acetic acid
CID 56672391
5-Guanidino-2-[4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)butoxycarbonylamino]pentanoic acid
CID 391684
5-Guanidino-2-[5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)pentoxycarbonylamino]pentanoic acid
CID 391685
5-Guanidino-2-[6-(5-methyl-2,4-dioxo-pyrimidin-1-yl)hexoxycarbonylamino]pentanoic acid
CID 391686
2-[2-[2-(5-Methyl-2,4-dioxo-pyrimidin-1-yl)ethoxy]ethoxycarbonylamino]-5-ureido-pentanoic acid
CID 391690
2-[4-(5-Methyl-2,4-dioxo-pyrimidin-1-yl)butoxycarbonylamino]-5-ureido-pentanoic acid
CID 391691
2-[5-(5-Methyl-2,4-dioxo-pyrimidin-1-yl)pentoxycarbonylamino]-5-ureido-pentanoic acid
CID 391692
2-[6-(5-Methyl-2,4-dioxo-pyrimidin-1-yl)hexoxycarbonylamino]-5-ureido-pentanoic acid
CID 391693
2-Aminoethyllysine-carbonylmethylene-thymine
CID 5289433
2-Amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pentanoic acid
CID 21588565
2-[[2-(5-Methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid
CID 4070836
2-[[(2S,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 9952601

Frequently Asked Questions

What is the IUPAC name of (2R)-5-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid?
The IUPAC name of (2R)-5-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid (CID 91047757) is (2R)-5-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid.
What is the SMILES notation for (2R)-5-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid?
The canonical SMILES for (2R)-5-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid is Cc1cn(CC(=O)N(C(=O)OC(C)(C)C)[C@H](CCCN)C(=O)O)c(=O)[nH]c1=O.
What is the InChIKey of (2R)-5-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid?
The InChIKey is RXZRGBGKQOOLGX-LLVKDONJSA-N. The full InChI is InChI=1S/C17H26N4O7/c1-10-8-20(15(26)19-13(10)23)9-12(22)21(16(27)28-17(2,3)4)11(14(24)25)6-5-7-18/h8,11H,5-7,9,18H2,1-4H3,(H,24,25)(H,19,23,26)/t11-/m1/s1.
What are the key properties of (2R)-5-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid?
(2R)-5-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid has a molecular weight of 398.42 g/mol, XLogP of -0.20, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid is sourced from PubChem (CID 91047757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).