6-[[2-(carbamoylamino)-3-methylpentanoyl]amino]hexanoic acid

C13H25N3O4 — CID 43352951

IUPAC6-[[2-(carbamoylamino)-3-methylpentanoyl]amino]hexanoic acid
SMILESCCC(C)C(NC(N)=O)C(=O)NCCCCCC(=O)O
InChIInChI=1S/C13H25N3O4/c1-3-9(2)11(16-13(14)20)12(19)15-8-6-4-5-7-10(17)18/h9,11H,3-8H2,1-2H3,(H,15,19)(H,17,18)(H3,14,16,20)
InChIKeyNZHLOWJXKXABNC-UHFFFAOYSA-N
MW287.36 g/mol
LogP0.83
Rot. Bonds10

About 6-[[2-(carbamoylamino)-3-methylpentanoyl]amino]hexanoic acid

6-[[2-(carbamoylamino)-3-methylpentanoyl]amino]hexanoic acid (PubChem CID 43352951) has the molecular formula C13H25N3O4 and a molecular weight of 287.36 g/mol. Its IUPAC name is 6-[[2-(carbamoylamino)-3-methylpentanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[2-(carbamoylamino)-3-methylpentanoyl]amino]hexanoic acid
PubChem CID43352951
Molecular FormulaC13H25N3O4
Molecular Weight287.36 g/mol
Exact Mass287.18
IUPAC Name6-[[2-(carbamoylamino)-3-methylpentanoyl]amino]hexanoic acid
SMILESCCC(C)C(NC(N)=O)C(=O)NCCCCCC(=O)O
InChIInChI=1S/C13H25N3O4/c1-3-9(2)11(16-13(14)20)12(19)15-8-6-4-5-7-10(17)18/h9,11H,3-8H2,1-2H3,(H,15,19)(H,17,18)(H3,14,16,20)
InChIKeyNZHLOWJXKXABNC-UHFFFAOYSA-N
XLogP0.83
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2S)-1-[6-[[(2S)-2-(3-carboxypropanoylamino)-3-methylpentanoyl]amino]hexylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 89427866
2-(carbamoylamino)-N-(5-hydroxypentyl)-3-methylpentanamide
CID 107318472
7-[2-(carbamoylamino)propanoylamino]heptanoic acid
CID 43358941
(2S,3S)-2-(carbamoylamino)-3-methyl-N-propylpentanamide
CID 95262479
7-[[(2S)-2-amino-3-methylpentanoyl]amino]heptanoic acid
CID 61172355
4-[[(2S)-1-[2-[[(2S)-2-(3-carboxypropanoylamino)-3-methylpentanoyl]amino]ethylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 89427803
6-(2,3-dimethylpentanoylamino)hexanoic acid
CID 120522549
3-methyl-2-(pentanoylamino)-N-tricosylpentanamide
CID 88904969
7-(2-methylbutanoylamino)heptanoic acid
CID 24690343
(2S,3R)-2-(carbamoylamino)-3-methyl-N-(3-phenylpropyl)pentanamide
CID 2562392
2-(carbamoylamino)-N-[(2S)-2-hydroxypropyl]-3-methylpentanamide
CID 83029431
2-(carbamoylamino)-N-(2-ethylbutyl)-3-methylpentanamide
CID 115613559

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(carbamoylamino)-3-methylpentanoyl]amino]hexanoic acid?
The IUPAC name of 6-[[2-(carbamoylamino)-3-methylpentanoyl]amino]hexanoic acid (CID 43352951) is 6-[[2-(carbamoylamino)-3-methylpentanoyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[2-(carbamoylamino)-3-methylpentanoyl]amino]hexanoic acid?
The canonical SMILES for 6-[[2-(carbamoylamino)-3-methylpentanoyl]amino]hexanoic acid is CCC(C)C(NC(N)=O)C(=O)NCCCCCC(=O)O.
What is the InChIKey of 6-[[2-(carbamoylamino)-3-methylpentanoyl]amino]hexanoic acid?
The InChIKey is NZHLOWJXKXABNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O4/c1-3-9(2)11(16-13(14)20)12(19)15-8-6-4-5-7-10(17)18/h9,11H,3-8H2,1-2H3,(H,15,19)(H,17,18)(H3,14,16,20).
What are the key properties of 6-[[2-(carbamoylamino)-3-methylpentanoyl]amino]hexanoic acid?
6-[[2-(carbamoylamino)-3-methylpentanoyl]amino]hexanoic acid has a molecular weight of 287.36 g/mol, XLogP of 0.83, 10 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(carbamoylamino)-3-methylpentanoyl]amino]hexanoic acid is sourced from PubChem (CID 43352951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).