2-acetamido-3-[(1-hydroxycycloheptyl)methylamino]propanoic acid

C13H24N2O4 — CID 65122370

IUPAC2-acetamido-3-[(1-hydroxycycloheptyl)methylamino]propanoic acid
SMILESCC(=O)NC(CNCC1(O)CCCCCC1)C(=O)O
InChIInChI=1S/C13H24N2O4/c1-10(16)15-11(12(17)18)8-14-9-13(19)6-4-2-3-5-7-13/h11,14,19H,2-9H2,1H3,(H,15,16)(H,17,18)
InChIKeyYBPJHABPFLQRQJ-UHFFFAOYSA-N
MW272.34 g/mol
LogP0.25
Rot. Bonds6

About 2-acetamido-3-[(1-hydroxycycloheptyl)methylamino]propanoic acid

2-acetamido-3-[(1-hydroxycycloheptyl)methylamino]propanoic acid (PubChem CID 65122370) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is 2-acetamido-3-[(1-hydroxycycloheptyl)methylamino]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[(1-hydroxycycloheptyl)methylamino]propanoic acid
PubChem CID65122370
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name2-acetamido-3-[(1-hydroxycycloheptyl)methylamino]propanoic acid
SMILESCC(=O)NC(CNCC1(O)CCCCCC1)C(=O)O
InChIInChI=1S/C13H24N2O4/c1-10(16)15-11(12(17)18)8-14-9-13(19)6-4-2-3-5-7-13/h11,14,19H,2-9H2,1H3,(H,15,16)(H,17,18)
InChIKeyYBPJHABPFLQRQJ-UHFFFAOYSA-N
XLogP0.25
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 50.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1-hydroxycycloheptyl)methylamino]-2-methylpropanoic acid
CID 65122525
1-[(2,3-dimethylbutylamino)methyl]cycloheptan-1-ol
CID 64568933
2-acetamido-3-(2,2-dimethylpropylamino)propanoic acid
CID 64583872
3-hydroxy-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]butanoic acid
CID 103253725
methyl 2-bromo-3-[(1-hydroxycyclohexyl)methylamino]propanoate
CID 103253658
2-acetamido-3-(2-methylprop-2-enylamino)propanoic acid
CID 114616873
1-[(2-methylbutylamino)methyl]cyclohexan-1-ol
CID 62692015
2-[(1-hydroxycyclohexyl)methylamino]hexanoic acid
CID 103253670
2-[(1-hydroxycyclopentyl)methylamino]propanoic acid
CID 65108936
(2R)-2-acetamido-3-spiro[3.5]nonan-3-ylsulfanylpropanoic acid
CID 107774785
2-methyl-3-[(1-methylcyclopentyl)methylamino]propanoic acid
CID 63821690
ethyl 3-hydroxy-4-[(1-hydroxycycloheptyl)methylamino]butanoate
CID 103253206

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[(1-hydroxycycloheptyl)methylamino]propanoic acid?
The IUPAC name of 2-acetamido-3-[(1-hydroxycycloheptyl)methylamino]propanoic acid (CID 65122370) is 2-acetamido-3-[(1-hydroxycycloheptyl)methylamino]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[(1-hydroxycycloheptyl)methylamino]propanoic acid?
The canonical SMILES for 2-acetamido-3-[(1-hydroxycycloheptyl)methylamino]propanoic acid is CC(=O)NC(CNCC1(O)CCCCCC1)C(=O)O.
What is the InChIKey of 2-acetamido-3-[(1-hydroxycycloheptyl)methylamino]propanoic acid?
The InChIKey is YBPJHABPFLQRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-10(16)15-11(12(17)18)8-14-9-13(19)6-4-2-3-5-7-13/h11,14,19H,2-9H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-acetamido-3-[(1-hydroxycycloheptyl)methylamino]propanoic acid?
2-acetamido-3-[(1-hydroxycycloheptyl)methylamino]propanoic acid has a molecular weight of 272.34 g/mol, XLogP of 0.25, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[(1-hydroxycycloheptyl)methylamino]propanoic acid is sourced from PubChem (CID 65122370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).