4-[(1-hydroxycycloheptyl)methylcarbamoylamino]butanoic acid

C13H24N2O4 — CID 122023208

IUPAC4-[(1-hydroxycycloheptyl)methylcarbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)NCC1(O)CCCCCC1
InChIInChI=1S/C13H24N2O4/c16-11(17)6-5-9-14-12(18)15-10-13(19)7-3-1-2-4-8-13/h19H,1-10H2,(H,16,17)(H2,14,15,18)
InChIKeyBLMWZQRCXSRBGY-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.24
Rot. Bonds6

About 4-[(1-hydroxycycloheptyl)methylcarbamoylamino]butanoic acid

4-[(1-hydroxycycloheptyl)methylcarbamoylamino]butanoic acid (PubChem CID 122023208) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is 4-[(1-hydroxycycloheptyl)methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[(1-hydroxycycloheptyl)methylcarbamoylamino]butanoic acid
PubChem CID122023208
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name4-[(1-hydroxycycloheptyl)methylcarbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)NCC1(O)CCCCCC1
InChIInChI=1S/C13H24N2O4/c16-11(17)6-5-9-14-12(18)15-10-13(19)7-3-1-2-4-8-13/h19H,1-10H2,(H,16,17)(H2,14,15,18)
InChIKeyBLMWZQRCXSRBGY-UHFFFAOYSA-N
XLogP1.24
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.24
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-[(1-hydroxycyclohexyl)methylamino]butanoic acid
CID 65108900
4-[[1-(2-hydroxyethyl)cyclopentyl]methylcarbamoylamino]butanoic acid
CID 122023043
1-[(1-hydroxycycloheptyl)methyl]-3-(4-methylsulfanylbutyl)urea
CID 111435245
4-[(1-propylcyclobutyl)methylcarbamoylamino]butanoic acid
CID 122006389
1-[3-[di(propan-2-yl)amino]propyl]-3-[(1-hydroxycyclohexyl)methyl]urea
CID 111542851
1-[(1-hydroxycyclohexyl)methyl]-3-(3-propan-2-yloxypropyl)urea
CID 110936450
N-[4-[(1-hydroxycyclohexyl)methylamino]-4-oxobutyl]benzamide
CID 111463218
4-[(1-hydroxycycloheptyl)methylamino]butanamide
CID 60908501
1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-3-[(1-hydroxycyclohexyl)methyl]urea
CID 121499826
4-[(3-amino-3-oxopropyl)carbamoylamino]butanoic acid
CID 61202832
1-[(1-hydroxycycloheptyl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]urea
CID 111426906
1-[(1-hydroxycyclohexyl)methyl]-3-[2-(N-methylanilino)ethyl]urea
CID 110936506

Frequently Asked Questions

What is the IUPAC name of 4-[(1-hydroxycycloheptyl)methylcarbamoylamino]butanoic acid?
The IUPAC name of 4-[(1-hydroxycycloheptyl)methylcarbamoylamino]butanoic acid (CID 122023208) is 4-[(1-hydroxycycloheptyl)methylcarbamoylamino]butanoic acid.
What is the SMILES notation for 4-[(1-hydroxycycloheptyl)methylcarbamoylamino]butanoic acid?
The canonical SMILES for 4-[(1-hydroxycycloheptyl)methylcarbamoylamino]butanoic acid is O=C(O)CCCNC(=O)NCC1(O)CCCCCC1.
What is the InChIKey of 4-[(1-hydroxycycloheptyl)methylcarbamoylamino]butanoic acid?
The InChIKey is BLMWZQRCXSRBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c16-11(17)6-5-9-14-12(18)15-10-13(19)7-3-1-2-4-8-13/h19H,1-10H2,(H,16,17)(H2,14,15,18).
What are the key properties of 4-[(1-hydroxycycloheptyl)methylcarbamoylamino]butanoic acid?
4-[(1-hydroxycycloheptyl)methylcarbamoylamino]butanoic acid has a molecular weight of 272.34 g/mol, XLogP of 1.24, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-hydroxycycloheptyl)methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 122023208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).