2-[[(Z)-3-(azepan-1-yl)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid

C15H23N3O3 — CID 108845565

IUPAC2-[[(Z)-3-(azepan-1-yl)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)/C(C#N)=C\N1CCCCCC1)C(=O)O
InChIInChI=1S/C15H23N3O3/c1-11(2)13(15(20)21)17-14(19)12(9-16)10-18-7-5-3-4-6-8-18/h10-11,13H,3-8H2,1-2H3,(H,17,19)(H,20,21)/b12-10-
InChIKeyYAAPIKUNDQACKH-BENRWUELSA-N
MW293.37 g/mol
LogP1.50
Rot. Bonds5

About 2-[[(Z)-3-(azepan-1-yl)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid

2-[[(Z)-3-(azepan-1-yl)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid (PubChem CID 108845565) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 2-[[(Z)-3-(azepan-1-yl)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(Z)-3-(azepan-1-yl)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
PubChem CID108845565
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name2-[[(Z)-3-(azepan-1-yl)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)/C(C#N)=C\N1CCCCCC1)C(=O)O
InChIInChI=1S/C15H23N3O3/c1-11(2)13(15(20)21)17-14(19)12(9-16)10-18-7-5-3-4-6-8-18/h10-11,13H,3-8H2,1-2H3,(H,17,19)(H,20,21)/b12-10-
InChIKeyYAAPIKUNDQACKH-BENRWUELSA-N
XLogP1.50
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845535
2-[[(Z)-2-cyano-3-(3-ethoxycarbonylpiperidin-1-yl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845571
2-[[(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enoyl]amino]-3-methylbutanoic acid;hydrochloride
CID 108845700
(Z)-3-(azepan-1-yl)-2-cyano-N-(2-methylpropyl)prop-2-enamide
CID 108832957
(Z)-N-benzhydryl-2-cyano-3-piperidin-1-ylprop-2-enamide
CID 108840370
2-[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)prop-2-enoyl]amino]propanoic acid
CID 108844709
1-[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid
CID 108834334
(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-piperidin-1-ylprop-2-enamide
CID 108847029
(Z)-2-cyano-3-piperidin-1-yl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848894
2-[[(Z)-3-(2-bromoanilino)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845687
(2R)-2-(azocane-1-carbonylamino)-3-methylbutanoic acid
CID 79010449
2-[[(Z)-2-cyano-3-(4-ethylpiperazin-1-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846765

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-3-(azepan-1-yl)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[(Z)-3-(azepan-1-yl)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid (CID 108845565) is 2-[[(Z)-3-(azepan-1-yl)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(Z)-3-(azepan-1-yl)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(Z)-3-(azepan-1-yl)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)/C(C#N)=C\N1CCCCCC1)C(=O)O.
What is the InChIKey of 2-[[(Z)-3-(azepan-1-yl)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid?
The InChIKey is YAAPIKUNDQACKH-BENRWUELSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-11(2)13(15(20)21)17-14(19)12(9-16)10-18-7-5-3-4-6-8-18/h10-11,13H,3-8H2,1-2H3,(H,17,19)(H,20,21)/b12-10-.
What are the key properties of 2-[[(Z)-3-(azepan-1-yl)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid?
2-[[(Z)-3-(azepan-1-yl)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid has a molecular weight of 293.37 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-3-(azepan-1-yl)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 108845565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).