7-[2-(carbamoylamino)propanoylamino]heptanoic acid

C11H21N3O4 — CID 43358941

IUPAC7-[2-(carbamoylamino)propanoylamino]heptanoic acid
SMILESCC(NC(N)=O)C(=O)NCCCCCCC(=O)O
InChIInChI=1S/C11H21N3O4/c1-8(14-11(12)18)10(17)13-7-5-3-2-4-6-9(15)16/h8H,2-7H2,1H3,(H,13,17)(H,15,16)(H3,12,14,18)
InChIKeyTZXFIGSKOKYIFD-UHFFFAOYSA-N
MW259.31 g/mol
LogP0.19
Rot. Bonds9

About 7-[2-(carbamoylamino)propanoylamino]heptanoic acid

7-[2-(carbamoylamino)propanoylamino]heptanoic acid (PubChem CID 43358941) has the molecular formula C11H21N3O4 and a molecular weight of 259.31 g/mol. Its IUPAC name is 7-[2-(carbamoylamino)propanoylamino]heptanoic acid.

Molecular Properties

Compound Name7-[2-(carbamoylamino)propanoylamino]heptanoic acid
PubChem CID43358941
Molecular FormulaC11H21N3O4
Molecular Weight259.31 g/mol
Exact Mass259.15
IUPAC Name7-[2-(carbamoylamino)propanoylamino]heptanoic acid
SMILESCC(NC(N)=O)C(=O)NCCCCCCC(=O)O
InChIInChI=1S/C11H21N3O4/c1-8(14-11(12)18)10(17)13-7-5-3-2-4-6-9(15)16/h8H,2-7H2,1H3,(H,13,17)(H,15,16)(H3,12,14,18)
InChIKeyTZXFIGSKOKYIFD-UHFFFAOYSA-N
XLogP0.19
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 50.19
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

6-[[2-(carbamoylamino)-3-methylpentanoyl]amino]hexanoic acid
CID 43352951
7-(2-methylbutanoylamino)heptanoic acid
CID 24690343
11-[[(2S)-3-carboxy-2-(2-methylpropanoylamino)propanoyl]amino]undecanoic acid
CID 170598258
7-[(4-amino-2-methylbutanoyl)amino]heptanoic acid
CID 80543842
6-[2-[(2-cyclohexylacetyl)amino]propanoylamino]hexanoic acid
CID 119219690
7-[[(2S)-2-amino-3-methylpentanoyl]amino]heptanoic acid
CID 61172355
4-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]butanoic acid
CID 54958611
5-(2-methoxypropanoylamino)pentanoic acid
CID 115731347
8-[[2-amino-3-[[2-amino-3-(7-carboxyheptylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]octanoic acid
CID 89495837
14-[[2-amino-3-[[2-amino-3-(13-carboxytridecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]tetradecanoic acid
CID 129089504
12-[[2-amino-3-[[2-amino-3-(11-carboxyundecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]dodecanoic acid
CID 89495848
7-[(2-methyl-3-methylsulfanylpropanoyl)amino]heptanoic acid
CID 119227388

Frequently Asked Questions

What is the IUPAC name of 7-[2-(carbamoylamino)propanoylamino]heptanoic acid?
The IUPAC name of 7-[2-(carbamoylamino)propanoylamino]heptanoic acid (CID 43358941) is 7-[2-(carbamoylamino)propanoylamino]heptanoic acid.
What is the SMILES notation for 7-[2-(carbamoylamino)propanoylamino]heptanoic acid?
The canonical SMILES for 7-[2-(carbamoylamino)propanoylamino]heptanoic acid is CC(NC(N)=O)C(=O)NCCCCCCC(=O)O.
What is the InChIKey of 7-[2-(carbamoylamino)propanoylamino]heptanoic acid?
The InChIKey is TZXFIGSKOKYIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O4/c1-8(14-11(12)18)10(17)13-7-5-3-2-4-6-9(15)16/h8H,2-7H2,1H3,(H,13,17)(H,15,16)(H3,12,14,18).
What are the key properties of 7-[2-(carbamoylamino)propanoylamino]heptanoic acid?
7-[2-(carbamoylamino)propanoylamino]heptanoic acid has a molecular weight of 259.31 g/mol, XLogP of 0.19, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(carbamoylamino)propanoylamino]heptanoic acid is sourced from PubChem (CID 43358941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).