[5-amino-6-(cyanomethylamino)-6-oxohexyl]carbamic acid

C9H16N4O3 — CID 87849237

IUPAC[5-amino-6-(cyanomethylamino)-6-oxohexyl]carbamic acid
SMILESN#CCNC(=O)C(N)CCCCNC(=O)O
InChIInChI=1S/C9H16N4O3/c10-4-6-12-8(14)7(11)3-1-2-5-13-9(15)16/h7,13H,1-3,5-6,11H2,(H,12,14)(H,15,16)
InChIKeyGNQONOKLNBNQGO-UHFFFAOYSA-N
MW228.25 g/mol
LogP-0.61
Rot. Bonds7

About [5-amino-6-(cyanomethylamino)-6-oxohexyl]carbamic acid

[5-amino-6-(cyanomethylamino)-6-oxohexyl]carbamic acid (PubChem CID 87849237) has the molecular formula C9H16N4O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is [5-amino-6-(cyanomethylamino)-6-oxohexyl]carbamic acid.

Molecular Properties

Compound Name[5-amino-6-(cyanomethylamino)-6-oxohexyl]carbamic acid
PubChem CID87849237
Molecular FormulaC9H16N4O3
Molecular Weight228.25 g/mol
Exact Mass228.12
IUPAC Name[5-amino-6-(cyanomethylamino)-6-oxohexyl]carbamic acid
SMILESN#CCNC(=O)C(N)CCCCNC(=O)O
InChIInChI=1S/C9H16N4O3/c10-4-6-12-8(14)7(11)3-1-2-5-13-9(15)16/h7,13H,1-3,5-6,11H2,(H,12,14)(H,15,16)
InChIKeyGNQONOKLNBNQGO-UHFFFAOYSA-N
XLogP-0.61
TPSA128.24 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 5-0.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-amino-6-oxo-6-(propylamino)hexyl]carbamic acid
CID 57250852
2-amino-N-(cyanomethyl)-5-methoxypentanamide
CID 81089065
2,6-diamino-N-[10-(2,6-diaminohexanoylamino)decyl]hexanamide
CID 4011235
(2S)-2,6-diamino-N-[6-[[(2S)-2,6-diaminohexanoyl]amino]hexyl]hexanamide
CID 100984594
(2S)-2-amino-N-(cyanomethyl)-4-methylsulfanylbutanamide
CID 61252327
(2S)-2,6-diamino-N-[4-(4-aminobutylamino)butyl]hexanamide
CID 11022527
4-aminobutylcarbamic acid;2,6-diaminohexanoic acid
CID 174985893
(2R)-2-amino-6-(methylamino)-N-(5-methylhexyl)hexanamide
CID 175614226
3-[(6-acetamido-2-aminohexanoyl)amino]propanoic acid
CID 175463693
(2S)-2-amino-6-[(2,5-diamino-5-oxopentanoyl)amino]hexanoic acid
CID 174585198
2-amino-N-hexylhexanamide
CID 60852762
(2S)-2,6-diamino-N-[(5S)-5-amino-6-oxoheptyl]hexanamide
CID 89285466

Frequently Asked Questions

What is the IUPAC name of [5-amino-6-(cyanomethylamino)-6-oxohexyl]carbamic acid?
The IUPAC name of [5-amino-6-(cyanomethylamino)-6-oxohexyl]carbamic acid (CID 87849237) is [5-amino-6-(cyanomethylamino)-6-oxohexyl]carbamic acid.
What is the SMILES notation for [5-amino-6-(cyanomethylamino)-6-oxohexyl]carbamic acid?
The canonical SMILES for [5-amino-6-(cyanomethylamino)-6-oxohexyl]carbamic acid is N#CCNC(=O)C(N)CCCCNC(=O)O.
What is the InChIKey of [5-amino-6-(cyanomethylamino)-6-oxohexyl]carbamic acid?
The InChIKey is GNQONOKLNBNQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O3/c10-4-6-12-8(14)7(11)3-1-2-5-13-9(15)16/h7,13H,1-3,5-6,11H2,(H,12,14)(H,15,16).
What are the key properties of [5-amino-6-(cyanomethylamino)-6-oxohexyl]carbamic acid?
[5-amino-6-(cyanomethylamino)-6-oxohexyl]carbamic acid has a molecular weight of 228.25 g/mol, XLogP of -0.61, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-6-(cyanomethylamino)-6-oxohexyl]carbamic acid is sourced from PubChem (CID 87849237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).