6-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-6-oxohexanoic acid

C12H19N3O4 — CID 63228435

IUPAC6-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-6-oxohexanoic acid
SMILESCC(CC#N)N(C)C(=O)NC(=O)CCCCC(=O)O
InChIInChI=1S/C12H19N3O4/c1-9(7-8-13)15(2)12(19)14-10(16)5-3-4-6-11(17)18/h9H,3-7H2,1-2H3,(H,17,18)(H,14,16,19)
InChIKeyMLLXRDJMCAECNB-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.10
Rot. Bonds7

About 6-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-6-oxohexanoic acid

6-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-6-oxohexanoic acid (PubChem CID 63228435) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is 6-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-6-oxohexanoic acid
PubChem CID63228435
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name6-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-6-oxohexanoic acid
SMILESCC(CC#N)N(C)C(=O)NC(=O)CCCCC(=O)O
InChIInChI=1S/C12H19N3O4/c1-9(7-8-13)15(2)12(19)14-10(16)5-3-4-6-11(17)18/h9H,3-7H2,1-2H3,(H,17,18)(H,14,16,19)
InChIKeyMLLXRDJMCAECNB-UHFFFAOYSA-N
XLogP1.10
TPSA110.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]butanoic acid
CID 63228312
6-[[methyl(propan-2-yl)carbamoyl]amino]-6-oxohexanoic acid
CID 43447310
6-[[1-methoxypropan-2-yl(methyl)carbamoyl]amino]-6-oxohexanoic acid
CID 61452796
4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2,2-dimethyl-4-oxobutanoic acid
CID 65301403
5-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4-methylpentanoic acid
CID 82013488
4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]-4-oxobutanoic acid
CID 112661372
1-(1-cyanopropan-2-yl)-1-methyl-3-propylurea
CID 63224450
6-[bis(2-methylpropyl)carbamoylamino]-6-oxohexanoic acid
CID 61378859
5-[[ethyl(methyl)carbamoyl]amino]-5-oxopentanoic acid
CID 43263658
N-(1-cyanopropan-2-yl)-N-methyldodecanamide
CID 63296980
2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid
CID 63228224
3-[[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]methyl]pentanoic acid
CID 81069076

Frequently Asked Questions

What is the IUPAC name of 6-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-6-oxohexanoic acid?
The IUPAC name of 6-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-6-oxohexanoic acid (CID 63228435) is 6-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-6-oxohexanoic acid?
The canonical SMILES for 6-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-6-oxohexanoic acid is CC(CC#N)N(C)C(=O)NC(=O)CCCCC(=O)O.
What is the InChIKey of 6-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-6-oxohexanoic acid?
The InChIKey is MLLXRDJMCAECNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-9(7-8-13)15(2)12(19)14-10(16)5-3-4-6-11(17)18/h9H,3-7H2,1-2H3,(H,17,18)(H,14,16,19).
What are the key properties of 6-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-6-oxohexanoic acid?
6-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-6-oxohexanoic acid has a molecular weight of 269.30 g/mol, XLogP of 1.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-6-oxohexanoic acid is sourced from PubChem (CID 63228435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).