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

C12H21N3O3 — CID 54990579

IUPAC2-[[2-cyanopropyl(methyl)carbamoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)N(C)CC(C)C#N)C(=O)O
InChIInChI=1S/C12H21N3O3/c1-8(2)5-10(11(16)17)14-12(18)15(4)7-9(3)6-13/h8-10H,5,7H2,1-4H3,(H,14,18)(H,16,17)
InChIKeySFBIANCUCPVZBD-UHFFFAOYSA-N
MW255.32 g/mol
LogP1.29
Rot. Bonds6

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

2-[[2-cyanopropyl(methyl)carbamoyl]amino]-4-methylpentanoic acid (PubChem CID 54990579) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is 2-[[2-cyanopropyl(methyl)carbamoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-cyanopropyl(methyl)carbamoyl]amino]-4-methylpentanoic acid
PubChem CID54990579
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name2-[[2-cyanopropyl(methyl)carbamoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)N(C)CC(C)C#N)C(=O)O
InChIInChI=1S/C12H21N3O3/c1-8(2)5-10(11(16)17)14-12(18)15(4)7-9(3)6-13/h8-10H,5,7H2,1-4H3,(H,14,18)(H,16,17)
InChIKeySFBIANCUCPVZBD-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

2-(dimethylcarbamoylamino)-4-methylpentanoic acid
CID 61194019
4-methyl-2-[[methyl(propan-2-yl)carbamoyl]amino]pentanoic acid
CID 61181963
(2R)-4-methyl-2-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]pentanoic acid
CID 103955202
(2R)-2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-4-methylpentanoic acid
CID 78976412
3-tert-butyl-1-(2-cyanopropyl)-1-methylurea
CID 60970717
(2R)-2-[[benzyl(methyl)carbamoyl]amino]-4-methylpentanoic acid
CID 78976178
(2R)-2-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-4-methylpentanoic acid
CID 78976410
(2S)-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylpentanoic acid
CID 104553217
(2R)-2-[[ethyl(2-methylpropyl)carbamoyl]amino]-4-methylpentanoic acid
CID 78976291
(2R)-4-methyl-2-[[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]amino]pentanoic acid
CID 63234972
(2R)-3-hydroxy-2-[[2-hydroxypropyl(methyl)carbamoyl]amino]propanoic acid
CID 80757694
(2R)-4-methyl-2-(methylcarbamoylamino)pentanoic acid
CID 30070504

Frequently Asked Questions

What is the IUPAC name of 2-[[2-cyanopropyl(methyl)carbamoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-cyanopropyl(methyl)carbamoyl]amino]-4-methylpentanoic acid (CID 54990579) is 2-[[2-cyanopropyl(methyl)carbamoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-cyanopropyl(methyl)carbamoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-cyanopropyl(methyl)carbamoyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)N(C)CC(C)C#N)C(=O)O.
What is the InChIKey of 2-[[2-cyanopropyl(methyl)carbamoyl]amino]-4-methylpentanoic acid?
The InChIKey is SFBIANCUCPVZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-8(2)5-10(11(16)17)14-12(18)15(4)7-9(3)6-13/h8-10H,5,7H2,1-4H3,(H,14,18)(H,16,17).
What are the key properties of 2-[[2-cyanopropyl(methyl)carbamoyl]amino]-4-methylpentanoic acid?
2-[[2-cyanopropyl(methyl)carbamoyl]amino]-4-methylpentanoic 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 2-[[2-cyanopropyl(methyl)carbamoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 54990579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).