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

C17H26N4O7 — CID 67588000

IUPAC(2S)-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-/m0/s1
InChIKeyRXZRGBGKQOOLGX-NSHDSACASA-N
MW398.42 g/mol
LogP-0.20
Rot. Bonds7

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

(2S)-5-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid (PubChem CID 67588000) has the molecular formula C17H26N4O7 and a molecular weight of 398.42 g/mol. Its IUPAC name is (2S)-5-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
PubChem CID67588000
Molecular FormulaC17H26N4O7
Molecular Weight398.42 g/mol
Exact Mass398.18
IUPAC Name(2S)-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-/m0/s1
InChIKeyRXZRGBGKQOOLGX-NSHDSACASA-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

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid (CID 67588000) is (2S)-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 (2S)-5-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid?
The canonical SMILES for (2S)-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 (2S)-5-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid?
The InChIKey is RXZRGBGKQOOLGX-NSHDSACASA-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-/m0/s1.
What are the key properties of (2S)-5-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid?
(2S)-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 (2S)-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 67588000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).