3-[[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]methyl]pentanoic acid

C12H21N3O3 — CID 81069076

IUPAC3-[[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]methyl]pentanoic acid
SMILESCCC(CNC(=O)N(C)C(C)CC#N)CC(=O)O
InChIInChI=1S/C12H21N3O3/c1-4-10(7-11(16)17)8-14-12(18)15(3)9(2)5-6-13/h9-10H,4-5,7-8H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyGHNHLAHOSVEOJO-UHFFFAOYSA-N
MW255.32 g/mol
LogP1.43
Rot. Bonds7

About 3-[[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]methyl]pentanoic acid

3-[[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]methyl]pentanoic acid (PubChem CID 81069076) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is 3-[[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]methyl]pentanoic acid.

Molecular Properties

Compound Name3-[[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]methyl]pentanoic acid
PubChem CID81069076
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name3-[[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]methyl]pentanoic acid
SMILESCCC(CNC(=O)N(C)C(C)CC#N)CC(=O)O
InChIInChI=1S/C12H21N3O3/c1-4-10(7-11(16)17)8-14-12(18)15(3)9(2)5-6-13/h9-10H,4-5,7-8H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyGHNHLAHOSVEOJO-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

Analyze 3-[[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]methyl]pentanoic acid with MolForge

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Related Compounds

5-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4-methylpentanoic acid
CID 82013488
3-[[[1-cyclopropylethyl(methyl)carbamoyl]amino]methyl]pentanoic acid
CID 81069543
4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]butanoic acid
CID 63228312
1-(1-cyanopropan-2-yl)-1-methyl-3-propylurea
CID 63224450
3-[[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]methyl]pentanoic acid
CID 81070027
(2S)-4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2-hydroxybutanoic acid
CID 107839895
3-[[2-(dimethylamino)propylcarbamoylamino]methyl]pentanoic acid
CID 81069957
2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid
CID 63228224
3-[[[2,2-dimethylpropyl(methyl)carbamoyl]amino]methyl]pentanoic acid
CID 81069215
3-benzyl-1-(1-cyanopropan-2-yl)-1-methylurea
CID 103746494
6-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-6-oxohexanoic acid
CID 63228435
3-[[[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]methyl]pentanoic acid
CID 81072974

Frequently Asked Questions

What is the IUPAC name of 3-[[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]methyl]pentanoic acid?
The IUPAC name of 3-[[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]methyl]pentanoic acid (CID 81069076) is 3-[[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]methyl]pentanoic acid.
What is the SMILES notation for 3-[[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]methyl]pentanoic acid?
The canonical SMILES for 3-[[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]methyl]pentanoic acid is CCC(CNC(=O)N(C)C(C)CC#N)CC(=O)O.
What is the InChIKey of 3-[[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]methyl]pentanoic acid?
The InChIKey is GHNHLAHOSVEOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-4-10(7-11(16)17)8-14-12(18)15(3)9(2)5-6-13/h9-10H,4-5,7-8H2,1-3H3,(H,14,18)(H,16,17).
What are the key properties of 3-[[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]methyl]pentanoic acid?
3-[[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]methyl]pentanoic 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 3-[[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]methyl]pentanoic acid is sourced from PubChem (CID 81069076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).