3-[cyanomethyl(3-hydroxypropyl)amino]-2-methylpropanoic acid

C9H16N2O3 — CID 82328543

IUPAC3-[cyanomethyl(3-hydroxypropyl)amino]-2-methylpropanoic acid
SMILESCC(CN(CC#N)CCCO)C(=O)O
InChIInChI=1S/C9H16N2O3/c1-8(9(13)14)7-11(5-3-10)4-2-6-12/h8,12H,2,4-7H2,1H3,(H,13,14)
InChIKeyNNNLFABFWITYJR-UHFFFAOYSA-N
MW200.24 g/mol
LogP-0.08
Rot. Bonds7

About 3-[cyanomethyl(3-hydroxypropyl)amino]-2-methylpropanoic acid

3-[cyanomethyl(3-hydroxypropyl)amino]-2-methylpropanoic acid (PubChem CID 82328543) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is 3-[cyanomethyl(3-hydroxypropyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[cyanomethyl(3-hydroxypropyl)amino]-2-methylpropanoic acid
PubChem CID82328543
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Name3-[cyanomethyl(3-hydroxypropyl)amino]-2-methylpropanoic acid
SMILESCC(CN(CC#N)CCCO)C(=O)O
InChIInChI=1S/C9H16N2O3/c1-8(9(13)14)7-11(5-3-10)4-2-6-12/h8,12H,2,4-7H2,1H3,(H,13,14)
InChIKeyNNNLFABFWITYJR-UHFFFAOYSA-N
XLogP-0.08
TPSA84.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-hydroxypropyl(2-methylpropyl)amino]-2-methylpropanoic acid
CID 82330162
3-[2-hydroxypropyl(3-hydroxypropyl)amino]-2-methylpropanoic acid
CID 82330163
3-[2-acetamidoethyl(3-hydroxypropyl)amino]-2-methylpropanoic acid
CID 82330169
3-[3-hydroxypropyl(2-methylpropanoyl)amino]-2-methylpropanoic acid
CID 82323660
3-[3-methoxypropyl(prop-2-ynyl)amino]-2-methylpropanoic acid
CID 82330702
3-[heptyl(hexyl)amino]-2-methylpropanoic acid
CID 82328811
3-[3-acetamidopropyl(2-hydroxyethyl)amino]-2-methylpropanoic acid
CID 82329659
3-[ethyl(propyl)amino]-2-methylpropanoic acid
CID 43538770
3-[2-carboxyethyl(3-carboxypropyl)amino]-2-methylpropanoic acid
CID 82330638
3-[2-(dimethylamino)ethyl-[3-(dimethylamino)propyl]amino]-2-methylpropanoic acid
CID 82330442
3-[3-acetamidopropyl(propyl)amino]-2-methylpropanoic acid
CID 82328152
3-[[3-hydroxypropyl(propan-2-yl)carbamoyl]-methylamino]-2-methylpropanoic acid
CID 55007333

Frequently Asked Questions

What is the IUPAC name of 3-[cyanomethyl(3-hydroxypropyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[cyanomethyl(3-hydroxypropyl)amino]-2-methylpropanoic acid (CID 82328543) is 3-[cyanomethyl(3-hydroxypropyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[cyanomethyl(3-hydroxypropyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[cyanomethyl(3-hydroxypropyl)amino]-2-methylpropanoic acid is CC(CN(CC#N)CCCO)C(=O)O.
What is the InChIKey of 3-[cyanomethyl(3-hydroxypropyl)amino]-2-methylpropanoic acid?
The InChIKey is NNNLFABFWITYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3/c1-8(9(13)14)7-11(5-3-10)4-2-6-12/h8,12H,2,4-7H2,1H3,(H,13,14).
What are the key properties of 3-[cyanomethyl(3-hydroxypropyl)amino]-2-methylpropanoic acid?
3-[cyanomethyl(3-hydroxypropyl)amino]-2-methylpropanoic acid has a molecular weight of 200.24 g/mol, XLogP of -0.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyanomethyl(3-hydroxypropyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 82328543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).