5-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4-methylpentanoic acid

C12H21N3O3 — CID 82013488

IUPAC5-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4-methylpentanoic acid
SMILESCC(CCC(=O)O)CNC(=O)N(C)C(C)CC#N
InChIInChI=1S/C12H21N3O3/c1-9(4-5-11(16)17)8-14-12(18)15(3)10(2)6-7-13/h9-10H,4-6,8H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyUOAFIJDVORPMJU-UHFFFAOYSA-N
MW255.32 g/mol
LogP1.43
Rot. Bonds7

About 5-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4-methylpentanoic acid

5-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4-methylpentanoic acid (PubChem CID 82013488) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is 5-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name5-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4-methylpentanoic acid
PubChem CID82013488
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name5-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4-methylpentanoic acid
SMILESCC(CCC(=O)O)CNC(=O)N(C)C(C)CC#N
InChIInChI=1S/C12H21N3O3/c1-9(4-5-11(16)17)8-14-12(18)15(3)10(2)6-7-13/h9-10H,4-6,8H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyUOAFIJDVORPMJU-UHFFFAOYSA-N
XLogP1.43
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]butanoic acid
CID 63228312
3-[[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]methyl]pentanoic acid
CID 81069076
6-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-6-oxohexanoic acid
CID 63228435
5-(diethylcarbamoylamino)-4-methylpentanoic acid
CID 82684112
1-(1-cyanopropan-2-yl)-1-methyl-3-propylurea
CID 63224450
(2S)-4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2-hydroxybutanoic acid
CID 107839895
4-methyl-5-[[methyl(prop-2-ynyl)carbamoyl]amino]pentanoic acid
CID 82014438
5-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-4-methylpentanoic acid
CID 82687737
3-benzyl-1-(1-cyanopropan-2-yl)-1-methylurea
CID 103746494
5-[[[2-(dimethylamino)-2-oxoethyl]-ethylcarbamoyl]amino]-4-methylpentanoic acid
CID 82689316
5-(2-ethylbutanoylamino)-4-methylpentanoic acid
CID 82010608
5-[[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]amino]-4-methylpentanoic acid
CID 82013804

Frequently Asked Questions

What is the IUPAC name of 5-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 5-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4-methylpentanoic acid (CID 82013488) is 5-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 5-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 5-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4-methylpentanoic acid is CC(CCC(=O)O)CNC(=O)N(C)C(C)CC#N.
What is the InChIKey of 5-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4-methylpentanoic acid?
The InChIKey is UOAFIJDVORPMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-9(4-5-11(16)17)8-14-12(18)15(3)10(2)6-7-13/h9-10H,4-6,8H2,1-3H3,(H,14,18)(H,16,17).
What are the key properties of 5-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4-methylpentanoic acid?
5-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4-methylpentanoic acid has a molecular weight of 255.32 g/mol, XLogP of 1.43, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 82013488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).