3-(N-[2-(2-cyanoethylamino)-2-oxoethyl]anilino)propanoic acid

C14H17N3O3 — CID 60839580

IUPAC3-(N-[2-(2-cyanoethylamino)-2-oxoethyl]anilino)propanoic acid
SMILESN#CCCNC(=O)CN(CCC(=O)O)c1ccccc1
InChIInChI=1S/C14H17N3O3/c15-8-4-9-16-13(18)11-17(10-7-14(19)20)12-5-2-1-3-6-12/h1-3,5-6H,4,7,9-11H2,(H,16,18)(H,19,20)
InChIKeyBWJBWHOCEPBFDL-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.00
Rot. Bonds8

About 3-(N-[2-(2-cyanoethylamino)-2-oxoethyl]anilino)propanoic acid

3-(N-[2-(2-cyanoethylamino)-2-oxoethyl]anilino)propanoic acid (PubChem CID 60839580) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 3-(N-[2-(2-cyanoethylamino)-2-oxoethyl]anilino)propanoic acid.

Molecular Properties

Compound Name3-(N-[2-(2-cyanoethylamino)-2-oxoethyl]anilino)propanoic acid
PubChem CID60839580
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name3-(N-[2-(2-cyanoethylamino)-2-oxoethyl]anilino)propanoic acid
SMILESN#CCCNC(=O)CN(CCC(=O)O)c1ccccc1
InChIInChI=1S/C14H17N3O3/c15-8-4-9-16-13(18)11-17(10-7-14(19)20)12-5-2-1-3-6-12/h1-3,5-6H,4,7,9-11H2,(H,16,18)(H,19,20)
InChIKeyBWJBWHOCEPBFDL-UHFFFAOYSA-N
XLogP1.00
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[N-(cyanomethyl)anilino]propanoic acid
CID 60839584
2-[N-(2-cyanoethyl)anilino]acetohydrazide
CID 63570453
2-[N-(2-cyanoethyl)anilino]-N-(cyclopropylmethyl)acetamide
CID 24703101
N-carbamoyl-2-[N-(2-cyanoethyl)anilino]acetamide
CID 24692153
2-[N-(4-cyanobutyl)anilino]acetic acid
CID 54925845
N-(4-aminophenyl)-2-[N-(2-cyanoethyl)anilino]acetamide
CID 43824011
3-[[2-(2-cyanoethylamino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 54925711
2-[N-(3-hydroxypropyl)anilino]-N-propylacetamide
CID 111859978
2-[N-(2-hydroxyethyl)anilino]-N-(2-phenylethyl)acetamide
CID 110877202
N-(2-cyanoethyl)-2-[3-(N-methylanilino)propylamino]acetamide
CID 28573424
3-[N-(2-bromoprop-2-enyl)anilino]propanoic acid
CID 60873032
3-(N-[2-oxo-2-(pentan-2-ylamino)ethyl]anilino)propanoic acid
CID 60839757

Frequently Asked Questions

What is the IUPAC name of 3-(N-[2-(2-cyanoethylamino)-2-oxoethyl]anilino)propanoic acid?
The IUPAC name of 3-(N-[2-(2-cyanoethylamino)-2-oxoethyl]anilino)propanoic acid (CID 60839580) is 3-(N-[2-(2-cyanoethylamino)-2-oxoethyl]anilino)propanoic acid.
What is the SMILES notation for 3-(N-[2-(2-cyanoethylamino)-2-oxoethyl]anilino)propanoic acid?
The canonical SMILES for 3-(N-[2-(2-cyanoethylamino)-2-oxoethyl]anilino)propanoic acid is N#CCCNC(=O)CN(CCC(=O)O)c1ccccc1.
What is the InChIKey of 3-(N-[2-(2-cyanoethylamino)-2-oxoethyl]anilino)propanoic acid?
The InChIKey is BWJBWHOCEPBFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c15-8-4-9-16-13(18)11-17(10-7-14(19)20)12-5-2-1-3-6-12/h1-3,5-6H,4,7,9-11H2,(H,16,18)(H,19,20).
What are the key properties of 3-(N-[2-(2-cyanoethylamino)-2-oxoethyl]anilino)propanoic acid?
3-(N-[2-(2-cyanoethylamino)-2-oxoethyl]anilino)propanoic acid has a molecular weight of 275.31 g/mol, XLogP of 1.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-[2-(2-cyanoethylamino)-2-oxoethyl]anilino)propanoic acid is sourced from PubChem (CID 60839580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).