(2R)-5-[(N'-methylcarbamimidoyl)amino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid

C13H25N3O4 — CID 58351884

IUPAC(2R)-5-[(N'-methylcarbamimidoyl)amino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid
SMILESC/N=C(\N)NCCCC(CC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C13H25N3O4/c1-13(2,3)20-10(17)8-9(11(18)19)6-5-7-16-12(14)15-4/h9H,5-8H2,1-4H3,(H,18,19)(H3,14,15,16)
InChIKeyYFMWISNVCXEBKZ-UHFFFAOYSA-N
MW287.36 g/mol
LogP0.73
Rot. Bonds7

About (2R)-5-[(N'-methylcarbamimidoyl)amino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid

(2R)-5-[(N'-methylcarbamimidoyl)amino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid (PubChem CID 58351884) has the molecular formula C13H25N3O4 and a molecular weight of 287.36 g/mol. Its IUPAC name is (2R)-5-[(N'-methylcarbamimidoyl)amino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid.

Molecular Properties

Compound Name(2R)-5-[(N'-methylcarbamimidoyl)amino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid
PubChem CID58351884
Molecular FormulaC13H25N3O4
Molecular Weight287.36 g/mol
Exact Mass287.18
IUPAC Name(2R)-5-[(N'-methylcarbamimidoyl)amino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid
SMILESC/N=C(\N)NCCCC(CC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C13H25N3O4/c1-13(2,3)20-10(17)8-9(11(18)19)6-5-7-16-12(14)15-4/h9H,5-8H2,1-4H3,(H,18,19)(H3,14,15,16)
InChIKeyYFMWISNVCXEBKZ-UHFFFAOYSA-N
XLogP0.73
TPSA114.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-carboxy-4-[(N'-methylcarbamimidoyl)amino]butyl]azanium
CID 138397877
2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]dodecanoic acid
CID 174448330
2-(2-ethoxy-2-oxoethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 87734415
(2R)-2-ethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 12602165
(2S)-2-(acetamidomethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 58301655
tert-butyl (3S)-3-[[2-[[5-[(N'-methylcarbamimidoyl)amino]-2-(propanoylamino)pentanoyl]amino]acetyl]amino]butanoate;ethane;N-hydroxyformamide
CID 176574763
tert-butyl 2-[[amino(butylamino)methylidene]amino]acetate
CID 111801490
(2R)-2-[2-(chloroamino)ethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;(2R)-2-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 160592872
tert-butyl 3-(benzylcarbamoyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 18322837
tert-butyl (3S)-6-[[amino(nitramido)methylidene]amino]-3-(dodecylcarbamoyl)hexanoate
CID 159122046
(2S)-2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 167971322
4-methoxycarbonyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
CID 86594384

Frequently Asked Questions

What is the IUPAC name of (2R)-5-[(N'-methylcarbamimidoyl)amino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid?
The IUPAC name of (2R)-5-[(N'-methylcarbamimidoyl)amino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid (CID 58351884) is (2R)-5-[(N'-methylcarbamimidoyl)amino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid.
What is the SMILES notation for (2R)-5-[(N'-methylcarbamimidoyl)amino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid?
The canonical SMILES for (2R)-5-[(N'-methylcarbamimidoyl)amino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid is C/N=C(\N)NCCCC(CC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2R)-5-[(N'-methylcarbamimidoyl)amino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid?
The InChIKey is YFMWISNVCXEBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O4/c1-13(2,3)20-10(17)8-9(11(18)19)6-5-7-16-12(14)15-4/h9H,5-8H2,1-4H3,(H,18,19)(H3,14,15,16).
What are the key properties of (2R)-5-[(N'-methylcarbamimidoyl)amino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid?
(2R)-5-[(N'-methylcarbamimidoyl)amino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid has a molecular weight of 287.36 g/mol, XLogP of 0.73, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-[(N'-methylcarbamimidoyl)amino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid is sourced from PubChem (CID 58351884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).