3-[[2-cyanoethyl(2-methylpropyl)carbamoyl]-ethylamino]butanoic acid

C14H25N3O3 — CID 62826095

IUPAC3-[[2-cyanoethyl(2-methylpropyl)carbamoyl]-ethylamino]butanoic acid
SMILESCCN(C(=O)N(CCC#N)CC(C)C)C(C)CC(=O)O
InChIInChI=1S/C14H25N3O3/c1-5-17(12(4)9-13(18)19)14(20)16(8-6-7-15)10-11(2)3/h11-12H,5-6,8-10H2,1-4H3,(H,18,19)
InChIKeyNNALARVPJHFZEF-UHFFFAOYSA-N
MW283.37 g/mol
LogP2.16
Rot. Bonds8

About 3-[[2-cyanoethyl(2-methylpropyl)carbamoyl]-ethylamino]butanoic acid

3-[[2-cyanoethyl(2-methylpropyl)carbamoyl]-ethylamino]butanoic acid (PubChem CID 62826095) has the molecular formula C14H25N3O3 and a molecular weight of 283.37 g/mol. Its IUPAC name is 3-[[2-cyanoethyl(2-methylpropyl)carbamoyl]-ethylamino]butanoic acid.

Molecular Properties

Compound Name3-[[2-cyanoethyl(2-methylpropyl)carbamoyl]-ethylamino]butanoic acid
PubChem CID62826095
Molecular FormulaC14H25N3O3
Molecular Weight283.37 g/mol
Exact Mass283.19
IUPAC Name3-[[2-cyanoethyl(2-methylpropyl)carbamoyl]-ethylamino]butanoic acid
SMILESCCN(C(=O)N(CCC#N)CC(C)C)C(C)CC(=O)O
InChIInChI=1S/C14H25N3O3/c1-5-17(12(4)9-13(18)19)14(20)16(8-6-7-15)10-11(2)3/h11-12H,5-6,8-10H2,1-4H3,(H,18,19)
InChIKeyNNALARVPJHFZEF-UHFFFAOYSA-N
XLogP2.16
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-cyanoethyl(2-methylpropyl)carbamoyl]-ethylamino]butanoic acid?
The IUPAC name of 3-[[2-cyanoethyl(2-methylpropyl)carbamoyl]-ethylamino]butanoic acid (CID 62826095) is 3-[[2-cyanoethyl(2-methylpropyl)carbamoyl]-ethylamino]butanoic acid.
What is the SMILES notation for 3-[[2-cyanoethyl(2-methylpropyl)carbamoyl]-ethylamino]butanoic acid?
The canonical SMILES for 3-[[2-cyanoethyl(2-methylpropyl)carbamoyl]-ethylamino]butanoic acid is CCN(C(=O)N(CCC#N)CC(C)C)C(C)CC(=O)O.
What is the InChIKey of 3-[[2-cyanoethyl(2-methylpropyl)carbamoyl]-ethylamino]butanoic acid?
The InChIKey is NNALARVPJHFZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O3/c1-5-17(12(4)9-13(18)19)14(20)16(8-6-7-15)10-11(2)3/h11-12H,5-6,8-10H2,1-4H3,(H,18,19).
What are the key properties of 3-[[2-cyanoethyl(2-methylpropyl)carbamoyl]-ethylamino]butanoic acid?
3-[[2-cyanoethyl(2-methylpropyl)carbamoyl]-ethylamino]butanoic acid has a molecular weight of 283.37 g/mol, XLogP of 2.16, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-cyanoethyl(2-methylpropyl)carbamoyl]-ethylamino]butanoic acid is sourced from PubChem (CID 62826095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).