4-(cycloheptylmethylcarbamoylamino)butanoic acid

C13H24N2O3 — CID 122016431

IUPAC4-(cycloheptylmethylcarbamoylamino)butanoic acid
SMILESO=C(O)CCCNC(=O)NCC1CCCCCC1
InChIInChI=1S/C13H24N2O3/c16-12(17)8-5-9-14-13(18)15-10-11-6-3-1-2-4-7-11/h11H,1-10H2,(H,16,17)(H2,14,15,18)
InChIKeyHIHSEHBFGFXWFG-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.12
Rot. Bonds6

About 4-(cycloheptylmethylcarbamoylamino)butanoic acid

4-(cycloheptylmethylcarbamoylamino)butanoic acid (PubChem CID 122016431) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 4-(cycloheptylmethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name4-(cycloheptylmethylcarbamoylamino)butanoic acid
PubChem CID122016431
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name4-(cycloheptylmethylcarbamoylamino)butanoic acid
SMILESO=C(O)CCCNC(=O)NCC1CCCCCC1
InChIInChI=1S/C13H24N2O3/c16-12(17)8-5-9-14-13(18)15-10-11-6-3-1-2-4-7-11/h11H,1-10H2,(H,16,17)(H2,14,15,18)
InChIKeyHIHSEHBFGFXWFG-UHFFFAOYSA-N
XLogP2.12
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-(cyclohexylmethylcarbamoylamino)heptanoic acid
CID 61197262
4-(cyclohexylmethylamino)butanoic acid
CID 24705289
1-(cyclobutylmethyl)-3-(cyclohexylmethyl)urea
CID 155200065
5-(cyclopentylmethylcarbamoylamino)-5-oxopentanoic acid
CID 43371300
1-(cyclopentylmethyl)-3-(5-hydroxypentyl)urea
CID 108902594
4-(oxolan-2-ylmethylcarbamoylamino)butanoic acid
CID 61191606
4-[(2-methoxycyclopentyl)methylcarbamoylamino]butanoic acid
CID 122009010
5-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid
CID 107297414
5-(cyclobutylmethylamino)-5-oxopentanoic acid
CID 43529068
3-[[(1S,3R)-3-(hydroxymethyl)cyclohexyl]methylcarbamoylamino]propanoic acid
CID 122018096
4-(cyclopropylmethylamino)butanoic acid
CID 43377785
3-(cyclopentylmethylamino)-3-oxopropanoic acid
CID 62232432

Frequently Asked Questions

What is the IUPAC name of 4-(cycloheptylmethylcarbamoylamino)butanoic acid?
The IUPAC name of 4-(cycloheptylmethylcarbamoylamino)butanoic acid (CID 122016431) is 4-(cycloheptylmethylcarbamoylamino)butanoic acid.
What is the SMILES notation for 4-(cycloheptylmethylcarbamoylamino)butanoic acid?
The canonical SMILES for 4-(cycloheptylmethylcarbamoylamino)butanoic acid is O=C(O)CCCNC(=O)NCC1CCCCCC1.
What is the InChIKey of 4-(cycloheptylmethylcarbamoylamino)butanoic acid?
The InChIKey is HIHSEHBFGFXWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c16-12(17)8-5-9-14-13(18)15-10-11-6-3-1-2-4-7-11/h11H,1-10H2,(H,16,17)(H2,14,15,18).
What are the key properties of 4-(cycloheptylmethylcarbamoylamino)butanoic acid?
4-(cycloheptylmethylcarbamoylamino)butanoic acid has a molecular weight of 256.35 g/mol, XLogP of 2.12, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cycloheptylmethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 122016431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).