2-[[(Z)-2-cyano-3-(cycloheptylamino)prop-2-enoyl]amino]acetic acid

C13H19N3O3 — CID 108844174

IUPAC2-[[(Z)-2-cyano-3-(cycloheptylamino)prop-2-enoyl]amino]acetic acid
SMILESN#C/C(=C/NC1CCCCCC1)C(=O)NCC(=O)O
InChIInChI=1S/C13H19N3O3/c14-7-10(13(19)16-9-12(17)18)8-15-11-5-3-1-2-4-6-11/h8,11,15H,1-6,9H2,(H,16,19)(H,17,18)/b10-8-
InChIKeyMCLYPHCKECMJSZ-NTMALXAHSA-N
MW265.31 g/mol
LogP0.91
Rot. Bonds5

About 2-[[(Z)-2-cyano-3-(cycloheptylamino)prop-2-enoyl]amino]acetic acid

2-[[(Z)-2-cyano-3-(cycloheptylamino)prop-2-enoyl]amino]acetic acid (PubChem CID 108844174) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-[[(Z)-2-cyano-3-(cycloheptylamino)prop-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(Z)-2-cyano-3-(cycloheptylamino)prop-2-enoyl]amino]acetic acid
PubChem CID108844174
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name2-[[(Z)-2-cyano-3-(cycloheptylamino)prop-2-enoyl]amino]acetic acid
SMILESN#C/C(=C/NC1CCCCCC1)C(=O)NCC(=O)O
InChIInChI=1S/C13H19N3O3/c14-7-10(13(19)16-9-12(17)18)8-15-11-5-3-1-2-4-6-11/h8,11,15H,1-6,9H2,(H,16,19)(H,17,18)/b10-8-
InChIKeyMCLYPHCKECMJSZ-NTMALXAHSA-N
XLogP0.91
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.91
H-Bond Donors ≤ 53
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

(Z)-N-(2-chloroethyl)-2-cyano-3-(cycloheptylamino)prop-2-enamide
CID 108854608
(Z)-N-(3-chloropropyl)-2-cyano-3-(cyclododecylamino)prop-2-enamide
CID 108854107
(Z)-2-cyano-N-cyclohexyl-3-(cyclopropylamino)prop-2-enamide
CID 108831586
(Z)-2-cyano-3-(cyclopentylamino)-N-(2-phenylethyl)prop-2-enamide
CID 108835088
(Z)-2-cyano-3-(cyclopentylamino)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839179
(Z)-2-cyano-3-(cycloheptylamino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840865
ethyl 2-cyano-3-(cyclohexylamino)prop-2-enoate
CID 75266542
2-[[(Z)-2-cyano-3-(2-hydroxyethylamino)prop-2-enoyl]amino]acetic acid
CID 108844135
(Z)-2-cyano-3-(cycloheptylamino)-N-(1-phenylethyl)prop-2-enamide
CID 108840126
(Z)-2-cyano-3-(cyclododecylamino)-N-(2,6-diethylphenyl)prop-2-enamide
CID 108849268
(Z)-2-cyano-3-(cyclohexylamino)-N-(2,6-diethylphenyl)prop-2-enamide
CID 108849184
(Z)-2-cyano-3-(cycloheptylamino)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108823015

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-cyano-3-(cycloheptylamino)prop-2-enoyl]amino]acetic acid?
The IUPAC name of 2-[[(Z)-2-cyano-3-(cycloheptylamino)prop-2-enoyl]amino]acetic acid (CID 108844174) is 2-[[(Z)-2-cyano-3-(cycloheptylamino)prop-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(Z)-2-cyano-3-(cycloheptylamino)prop-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-[[(Z)-2-cyano-3-(cycloheptylamino)prop-2-enoyl]amino]acetic acid is N#C/C(=C/NC1CCCCCC1)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(Z)-2-cyano-3-(cycloheptylamino)prop-2-enoyl]amino]acetic acid?
The InChIKey is MCLYPHCKECMJSZ-NTMALXAHSA-N. The full InChI is InChI=1S/C13H19N3O3/c14-7-10(13(19)16-9-12(17)18)8-15-11-5-3-1-2-4-6-11/h8,11,15H,1-6,9H2,(H,16,19)(H,17,18)/b10-8-.
What are the key properties of 2-[[(Z)-2-cyano-3-(cycloheptylamino)prop-2-enoyl]amino]acetic acid?
2-[[(Z)-2-cyano-3-(cycloheptylamino)prop-2-enoyl]amino]acetic acid has a molecular weight of 265.31 g/mol, XLogP of 0.91, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-cyano-3-(cycloheptylamino)prop-2-enoyl]amino]acetic acid is sourced from PubChem (CID 108844174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).