4-[[2-cyanopropyl(methyl)carbamoyl]amino]-2,2-dimethylbutanoic acid

C12H21N3O3 — CID 114285761

IUPAC4-[[2-cyanopropyl(methyl)carbamoyl]amino]-2,2-dimethylbutanoic acid
SMILESCC(C#N)CN(C)C(=O)NCCC(C)(C)C(=O)O
InChIInChI=1S/C12H21N3O3/c1-9(7-13)8-15(4)11(18)14-6-5-12(2,3)10(16)17/h9H,5-6,8H2,1-4H3,(H,14,18)(H,16,17)
InChIKeyYELULWVLHHEEGZ-UHFFFAOYSA-N
MW255.32 g/mol
LogP1.29
Rot. Bonds6

About 4-[[2-cyanopropyl(methyl)carbamoyl]amino]-2,2-dimethylbutanoic acid

4-[[2-cyanopropyl(methyl)carbamoyl]amino]-2,2-dimethylbutanoic acid (PubChem CID 114285761) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is 4-[[2-cyanopropyl(methyl)carbamoyl]amino]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[[2-cyanopropyl(methyl)carbamoyl]amino]-2,2-dimethylbutanoic acid
PubChem CID114285761
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name4-[[2-cyanopropyl(methyl)carbamoyl]amino]-2,2-dimethylbutanoic acid
SMILESCC(C#N)CN(C)C(=O)NCCC(C)(C)C(=O)O
InChIInChI=1S/C12H21N3O3/c1-9(7-13)8-15(4)11(18)14-6-5-12(2,3)10(16)17/h9H,5-6,8H2,1-4H3,(H,14,18)(H,16,17)
InChIKeyYELULWVLHHEEGZ-UHFFFAOYSA-N
XLogP1.29
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-tert-butyl-1-(2-cyanopropyl)-1-methylurea
CID 60970717
3-[2-cyanopropyl(methyl)amino]-2,2-dimethyl-3-oxopropanoic acid
CID 82820621
2-bromo-N-(2-cyanopropyl)-N,2-dimethylpropanamide
CID 114328285
tert-butyl N-[3-[[(2S)-2-cyanopropyl]-methylamino]-3-oxopropyl]carbamate
CID 94671243
1-(2-cyanopropyl)-1,3,3-trimethylurea
CID 78969861
2-[2-[[[2-cyanopropyl(methyl)carbamoyl]amino]methyl]phenyl]acetic acid
CID 81311145
N-(2-cyanopropyl)-N-methylheptanamide
CID 115593392
2-[[2-cyanopropyl(methyl)carbamoyl]amino]-4-methylpentanoic acid
CID 54990579
6-[[2-hydroxypropyl(methyl)carbamoyl]amino]-4,4-dimethylhexanoic acid
CID 65287485
(Z)-4-[[2-cyanopropyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 55168318
2-[(2-amino-2-oxoethyl)-[2-cyanopropyl(methyl)carbamoyl]amino]acetic acid
CID 107438398
2,2,2-trifluoroethyl N-[3-[[(2S)-2-cyanopropyl]-methylamino]-3-oxopropyl]carbamate
CID 94816207

Frequently Asked Questions

What is the IUPAC name of 4-[[2-cyanopropyl(methyl)carbamoyl]amino]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[[2-cyanopropyl(methyl)carbamoyl]amino]-2,2-dimethylbutanoic acid (CID 114285761) is 4-[[2-cyanopropyl(methyl)carbamoyl]amino]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[[2-cyanopropyl(methyl)carbamoyl]amino]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[[2-cyanopropyl(methyl)carbamoyl]amino]-2,2-dimethylbutanoic acid is CC(C#N)CN(C)C(=O)NCCC(C)(C)C(=O)O.
What is the InChIKey of 4-[[2-cyanopropyl(methyl)carbamoyl]amino]-2,2-dimethylbutanoic acid?
The InChIKey is YELULWVLHHEEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-9(7-13)8-15(4)11(18)14-6-5-12(2,3)10(16)17/h9H,5-6,8H2,1-4H3,(H,14,18)(H,16,17).
What are the key properties of 4-[[2-cyanopropyl(methyl)carbamoyl]amino]-2,2-dimethylbutanoic acid?
4-[[2-cyanopropyl(methyl)carbamoyl]amino]-2,2-dimethylbutanoic acid has a molecular weight of 255.32 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-cyanopropyl(methyl)carbamoyl]amino]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 114285761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).